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Compound Detail

CHEMBL4129783

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N#Cc1ccc(CN(C(=O)Nc2ccccc2)n2cnnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129783
Phase Preclinical
Structure Type MOL
InChI Key GJYGSQPREBXODO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.52
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.80
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 C17H14N6O
MW 318.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.46 4.46 34720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 34720.0 nM 4.46 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100

Literature References

PubMed DOI Target Context # Activities
29657100 10.1016/j.bmcl.2018.03.074 A549 1
29657100 10.1016/j.bmcl.2018.03.074 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 MDA-MB-231 1
29657100 10.1016/j.bmcl.2018.03.074 DU-145 1
29657100 10.1016/j.bmcl.2018.03.074 B16-F10 1

Data from ChEMBL 36 via Core Engine