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Compound Detail

CHEMBL1170815

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O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170815
Phase Preclinical
Structure Type MOL
InChI Key KQDVXMZLBUBUEI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.1
MW (Da)
3.99
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.70
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 C14H8BrF3N4O
MW 385.14
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.39 4.39 40290.0 1
A549
CHEMBL392
 IC50 4.12 4.12 75100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40290.0 nM 4.39 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A549 IC50 = 75100.0 nM 4.12 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