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nerandomilast   Click here for help

GtoPdb Ligand ID: 12518

Synonyms: BI 1015550 | BI-1015550 | BI1015550
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BI-1015550 is a PDE4B inhibitor [1]. It is an orally bioavailable compound, and clinical lead for the treatment of idiopathic pulmonary fibrosis. This compound was developed as a possible successor anti-fibrotic mechanism to nintedanib (Ofev) for the treatment of interstitial lung diseases [2,4]. BI-1015550's chemical structure was matched to the INN nerandomilast from proposed INN list 129 (August 2023).
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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

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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 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 121.22
Molecular weight 448.97
XLogP -0.93
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 C1CC(C1)(CO)NC2=C3C(=NC(=N2)N4CCC(CC4)C5=NC=C(C=N5)Cl)CC[S@]3=O
Isomeric SMILES OCC1(CCC1)NC2=NC(=NC3=C2[S@](=O)CC3)N4CCC(CC4)C5=NC=C(Cl)C=N5
InChI InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1
InChI Key UHYCLWAANUGUMN-SSEXGKCCSA-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. Herrmann FE, Hesslinger C, Wollin L, Nickolaus P. (2022)
BI 1015550 is a PDE4B Inhibitor and a Clinical Drug Candidate for the Oral Treatment of Idiopathic Pulmonary Fibrosis.
Front Pharmacol, 13: 838449. [PMID:35517783]
2. Kalina D, Wygrecka M. (2025)
Nerandomilast - A Multifrontal Therapeutic Approach to Lung Fibrosis.
Am J Respir Cell Mol Biol, [Epub ahead of print]. [PMID:40315391]
3. Maher TM, Assassi S, Azuma A, Cottin V, Hoffmann-Vold AM, Kreuter M, Oldham JM, Richeldi L, Valenzuela C, Wijsenbeek MS et al.. (2025)
Nerandomilast in Patients with Progressive Pulmonary Fibrosis.
N Engl J Med, [Epub ahead of print]. [PMID:40388329]
4. Reininger D, Wolf F, Mayr CH, Wespel SL, Laufhaeger N, Geillinger-Kästle K, Dick A, Gantner F, Nickolaus P, Herrmann FE. (2025)
Insights Into the Cellular and Molecular Mechanisms Behind the Antifibrotic Effects of Nerandomilast.
Am J Respir Cell Mol Biol, [Epub ahead of print]. [PMID:40239038]
5. Richeldi L, Azuma A, Cottin V, Kreuter M, Maher TM, Martinez FJ, Oldham JM, Valenzuela C, Clerisme-Beaty E, Gordat M et al.. (2025)
Nerandomilast in Patients with Idiopathic Pulmonary Fibrosis.
N Engl J Med, [Epub ahead of print]. [PMID:40387033]