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culmerciclib   Click here for help

GtoPdb Ligand ID: 12077

Synonyms: compound 23a [PMID: 38670537] | TQB-3616 | TQB3616
Approved drug
culmerciclib is an approved drug
Compound class: Synthetic organic
Comment: We obtained the chemical structure for culmerciclib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a cyclin-dependent kinase inhibitor and antineoplastic. This Chemical structure mapped to PubChem CID 122544510, and to a structure in Nanjing Mingde New Drug Research and Development Company's patent WO2016141881A1 [1] which claims selective CDK4/6 inhibitors as anticancer drugs. A discolsure in late 2025, reported culmerciclib as a CDK2/4/6 inhibitor, and provided the synonym TQB3616 [5]. Discovery and preclinical evaluations TQB3616 had been reported in 2024 [4].
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 83.79
Molecular weight 446.23
XLogP 4.09
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES Fc1cnc(nc1c1ccc2c(c1)c(C(C)C)n(n2)C)Nc1ccc(cn1)N1CCNCC1
Isomeric SMILES Fc1c(nc(nc1)Nc1ncc(cc1)N1CCNCC1)c1cc2c(n(nc2cc1)C)C(C)C
InChI InChI=1S/C24H27FN8/c1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33/h4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30)
InChI Key LLFOBMRPWNABCB-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Ding Z, Chen S, Zhao B, Xu Z, Liu Y, Lin R, Wang F, Li J. (2016)
Substituted 2-hydrogen-pyrazole derivative serving as anticancer drug.
Patent number: WO2016141881A1. Assignee: Nanjing Mingde New Drug Research and Development Co. Priority date: 11/03/2015. Publication date: 15/09/2016.
2. Hu W, Wang L, Luo J, Zhang J, Li N. (2023)
The Potent Novel CDK4/6 Inhibitor TQB3616 in Hormone Receptor Positive Breast Cancer: Preclinical Characterization with in vitro and Human Tumor Xenograft Models.
Breast Cancer (Dove Med Press), 15: 899-912. [PMID:38090281]
3. Jing R, Zhi X, Shao L. (2026)
Approvals by the China NMPA in 2025.
Nat Rev Drug Discov, [Epub ahead of print]. [PMID:41688808]
4. Xu Z, Liu Y, Song B, Ren B, Xu X, Lin R, Zhu X, Chen C, Yang S, Zhu Y et al.. (2024)
Discovery and preclinical evaluations of TQB3616, a novel CDK4-biased inhibitor.
Bioorg Med Chem Lett, 107: 129769. [PMID:38670537]
5. Yin Y, Zhang Q, Sun T, Hao C, Wang Z, Yang J, Wang Y, Shi Y, Sun J, Ouyang Q et al.. (2025)
Novel CDK2/4/6 inhibitor culmerciclib (TQB3616) plus fulvestrant in previously treated, HR-positive, HER2-negative advanced breast cancer: a randomized, double-blind, phase 3 trial.
Signal Transduct Target Ther, 10 (1): 414. [PMID:41413016]