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Compound Detail

CHEMBL4282973

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COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282973
Phase Preclinical
Structure Type MOL
InChI Key WEAZPTIIPMJESF-ONEGZZNKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
5.49
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F6N3O3
MW 485.38
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.24 4.24 57780.0 1
PC-3
CHEMBL390
 IC50 4.17 4.17 67230.0 1
MCF7
CHEMBL387
 IC50 4.06 4.06 87370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 57780.0 nM 4.24 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30108729
PC-3 IC50 = 67230.0 nM 4.17 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
MCF7 IC50 = 87370.0 nM 4.06 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30108729

Literature References

PubMed DOI Target Context # Activities
30108729 10.1039/C7MD00267J HCT-116 1
30108729 10.1039/C7MD00267J PC-3 1
30108729 10.1039/C7MD00267J MCF7 1

Data from ChEMBL 36 via Core Engine