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Compound Detail

CHEMBL1172509

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O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172509
Phase Preclinical
Structure Type MOL
InChI Key QFXRXBITWFIHMG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.1
MW (Da)
2.37
ALogP
4
HBA
2
HBD
83.6
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 C12H8BrN5O
MW 318.13
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.04

Activity Summary

IC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.84 4.84 14290.0 1
A549
CHEMBL392
 IC50 4.34 4.34 45250.0 1
A2780
CHEMBL614004
 IC50 4.33 4.33 46450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 14290.0 nM 4.84 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A549 IC50 = 45250.0 nM 4.34 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 46450.0 nM 4.33 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