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Compound Detail

CHEMBL1172542

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O=C(Nc1n[nH]c2c1CN(C(=O)c1ccco1)C2)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172542
Phase Preclinical
Structure Type MOL
InChI Key OZNBCFQCXLEQLN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.56
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O3
MW 372.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.47 4.47 34000.0 1
HCT-116
CHEMBL394
 IC50 4.35 4.35 45000.0 1
A2780
CHEMBL614004
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 34000.0 nM 4.47 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20621733
HCT-116 IC50 = 45000.0 nM 4.35 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 54000.0 nM 4.27 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