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Compound Detail

CHEMBL239970

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O=C(NN=C(c1ccccn1)c1ccccn1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239970
Phase Preclinical
Structure Type MOL
InChI Key JKDNNYIZVUOWOE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.66
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O
MW 302.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.91 5.91 1240.0 1
ADMET
CHEMBL612558
 IC50 5.52 5.52 3040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 1240.0 nM 5.91 Antiproliferative activity against human SK-N-MC cells by MTT assay 17963372
ADMET IC50 = 3040.0 nM 5.52 Antiproliferative activity against human SK-MN-C cells by MTT assay 18159922

Literature References

PubMed DOI Target Context # Activities
17963372 10.1021/jm070839q SK-N-MC 1
18159922 10.1021/jm7012562 ADMET 1

Data from ChEMBL 36 via Core Engine