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Compound Detail

CHEMBL5844539

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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5844539
Phase Preclinical
Structure Type MOL
InChI Key CMWJWRGFIOGWKU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.0
MW (Da)
5.01
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN5O3S
MW 502.04
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.62 9.62 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.24 nM 9.62 Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation in... -

Data from ChEMBL 36 via Core Engine