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Compound Detail

CHEMBL1910505

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O=C1NC(=O)C(=Cc2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910505
Phase Preclinical
Structure Type MOL
InChI Key LNUFTIOTRSQXHM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
3.24
ALogP
3
HBA
3
HBD
91.1
PSA (Ų)
0.48
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 C19H12ClN3O3
MW 365.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.57 4.57 27000.0 1
HeLa
CHEMBL399
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 27000.0 nM 4.57 Cytotoxicity against human A549 cells by MTT assay 22014995
HeLa IC50 = 30000.0 nM 4.52 Cytotoxicity against human HeLa cells by MTT assay 22014995

Literature References

PubMed DOI Target Context # Activities
22014995 10.1016/j.ejmech.2011.10.004 NON-PROTEIN TARGET 2
22014995 10.1016/j.ejmech.2011.10.004 Radical scavenging activity 1
22014995 10.1016/j.ejmech.2011.10.004 A549 1
22014995 10.1016/j.ejmech.2011.10.004 HEp-2 1
22014995 10.1016/j.ejmech.2011.10.004 HeLa 1

Data from ChEMBL 36 via Core Engine