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Compound Detail

CHEMBL4128398

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COc1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n2cnnc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128398
Phase Preclinical
Structure Type MOL
InChI Key CTFYQZBIOMBRAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

455.8
MW (Da)
4.34
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClF3N5O3
MW 455.82
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.53 4.53 29270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 29270.0 nM 4.53 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 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 A549 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