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Compound Detail

CHEMBL4288665

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COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2CO)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288665
Phase Preclinical
Structure Type MOL
InChI Key APVFPWVEQLHCSZ-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.95
ALogP
7
HBA
1
HBD
86.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.3 4.3 50340.0 1
MCF7
CHEMBL387
 IC50 4.18 4.18 65780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 50340.0 nM 4.3 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
MCF7 IC50 = 65780.0 nM 4.18 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