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Compound Detail

CHEMBL3892880

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CC1(C)c2cc(N3CCC(N)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892880
Phase Preclinical
Structure Type MOL
InChI Key UBSJOCKVYNOYPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
4.60
ALogP
4
HBA
2
HBD
85.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23BrN4O
MW 463.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 9.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.78 9.78 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.168 nM 9.78 Inhibition Assay: ALK-inhibiting activity was measured by following an activity ... -

Data from ChEMBL 36 via Core Engine