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Compound Detail

CHEMBL4128418

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CCc1ccc(NC(=O)N(Cc2ccc(OC)c(OC)c2)n2cnnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128418
Phase Preclinical
Structure Type MOL
InChI Key GHQGVKIWZGRALK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.23
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O3
MW 381.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.64 4.64 22900.0 1
A549
CHEMBL392
 IC50 4.55 4.55 28410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 22900.0 nM 4.64 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100
A549 IC50 = 28410.0 nM 4.55 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 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