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Compound Detail

CHEMBL1170388

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O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170388
Phase Preclinical
Structure Type MOL
InChI Key PNNIVLLCRGDMGW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.1
MW (Da)
3.11
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 C13H8BrFN4O
MW 335.14
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.00

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.36 4.36 44100.0 1
A2780
CHEMBL614004
 IC50 4.3 4.3 50030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 44100.0 nM 4.36 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 50030.0 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