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Compound Detail

CHEMBL5848705

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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5848705
Phase Preclinical
Structure Type MOL
InChI Key XBJYPECXRASMSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

516.1
MW (Da)
5.19
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN5O3S
MW 516.07
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 1.0 nM 9.0 Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation in... -

Data from ChEMBL 36 via Core Engine