Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4791300

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=C2/N=C(c3ccc(C)cc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791300
Phase Preclinical
Structure Type MOL
InChI Key FYNPEFHCJULBME-KOEQRZSOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.6
MW (Da)
3.64
ALogP
8
HBA
2
HBD
134.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H27N7O4
MW 573.61
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.17

Activity Summary

IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.1 8.1 8.0 1
WI-38
CHEMBL614391
 IC50 7.73 7.73 18.6 1
HCT-116
CHEMBL394
 IC50 7.58 7.58 26.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 8.0 nM 8.1 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 33545637
WI-38 IC50 = 18.6 nM 7.73 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33545637
HCT-116 IC50 = 26.4 nM 7.58 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637

Literature References

PubMed DOI Target Context # Activities
33545637 10.1016/j.ejmech.2021.113222 Mus musculus 14
33545637 10.1016/j.ejmech.2021.113222 HCT-116 1
33545637 10.1016/j.ejmech.2021.113222 MCF7 1
33545637 10.1016/j.ejmech.2021.113222 WI-38 1

Data from ChEMBL 36 via Core Engine