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Compound Detail

CHEMBL1910511

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CC1=NNC(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910511
Phase Preclinical
Structure Type MOL
InChI Key NUKXNDAVGKDBIP-GXDHUFHOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
4.38
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.67
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 C19H14ClN3O
MW 335.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
HeLa
CHEMBL399
 IC50 5.68 5.68 2100.0 1
HEp-2
CHEMBL614735
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A549 cells by MTT assay 22014995
HeLa IC50 = 2100.0 nM 5.68 Cytotoxicity against human HeLa cells by MTT assay 22014995
HEp-2 IC50 = 7900.0 nM 5.1 Cytotoxicity against human Hep2 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