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Compound Detail

CHEMBL1910512

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CC1=NNC(=O)/C1=C/c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910512
Phase Preclinical
Structure Type MOL
InChI Key MBDYCIWVVQVJPF-IZZDOVSWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
2.06
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3O
MW 225.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.47 5.47 3400.0 1
HeLa
CHEMBL399
 IC50 4.48 4.48 33100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 1200.0 nM 5.92 Cytotoxicity against human Hep2 cells by MTT assay 22014995
A549 IC50 = 3400.0 nM 5.47 Cytotoxicity against human A549 cells by MTT assay 22014995
HeLa IC50 = 33100.0 nM 4.48 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