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Compound Detail

CHEMBL5985163

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COc1ccc(CC(=O)NCCO)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5985163
Phase Preclinical
Structure Type MOL
InChI Key KCLWQRHOAOMHIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

534.0
MW (Da)
3.46
ALogP
9
HBA
4
HBD
142.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN5O5S
MW 534.04
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 12.0 nM 7.92 Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime... -

Data from ChEMBL 36 via Core Engine