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Compound Detail

CHEMBL4281891

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COc1cccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281891
Phase Preclinical
Structure Type MOL
InChI Key JRBAJUGLMANFEG-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.47
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.56
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 -1.02

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.75 5.75 1800.0 1
HCT-116
CHEMBL394
 IC50 4.53 4.53 29550.0 1
PC-3
CHEMBL390
 IC50 4.5 4.5 31560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30108729
HCT-116 IC50 = 29550.0 nM 4.53 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30108729
PC-3 IC50 = 31560.0 nM 4.5 Antiproliferative activity against human PC3 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