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Compound Detail

CHEMBL5782444

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COc1cc(Br)c(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5782444
Phase Preclinical
Structure Type MOL
InChI Key BPMCPKIAIPVHBH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

554.9
MW (Da)
5.07
ALogP
8
HBA
3
HBD
119.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25BrClN5O3S
MW 554.90
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 3.4 nM 8.47 Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime... -

Data from ChEMBL 36 via Core Engine