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Compound Detail

CHEMBL1170170

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COc1cc(OC)cc(C(=O)Nc2n[nH]c3ncc(Br)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170170
Phase Preclinical
Structure Type MOL
InChI Key BCSGZOXPTIEKRH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.2
MW (Da)
2.99
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13BrN4O3
MW 377.20
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.71 4.71 19310.0 1
A2780
CHEMBL614004
 IC50 4.42 4.42 37860.0 1
A549
CHEMBL392
 IC50 4.27 4.27 53700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 19310.0 nM 4.71 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 37860.0 nM 4.42 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 20621733
A549 IC50 = 53700.0 nM 4.27 Cytotoxicity against human A549 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