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Compound Detail

CHEMBL1172324

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Cc1cccc(C(=O)Nc2n[nH]c3ncc(Br)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172324
Phase Preclinical
Structure Type MOL
InChI Key LAVSHNSHNVYSRS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.2
MW (Da)
3.28
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11BrN4O
MW 331.17
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.95

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.59 4.59 25490.0 1
A2780
CHEMBL614004
 IC50 4.3 4.3 49900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 25490.0 nM 4.59 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 49900.0 nM 4.3 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 20621733

Literature References

PubMed DOI Target Context # Activities
20621733 10.1016/j.bmcl.2010.04.083 HCT-116 1
20621733 10.1016/j.bmcl.2010.04.083 A549 1
20621733 10.1016/j.bmcl.2010.04.083 A2780 1

Data from ChEMBL 36 via Core Engine