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Compound Detail

CHEMBL4281462

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COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2c(Cl)cccc2Cl)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281462
Phase Preclinical
Structure Type MOL
InChI Key WKNAHEIYJVIQLP-VOTSOKGWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.76
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2N3O3
MW 418.28
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.7 5.7 2002.0 1
PC-3
CHEMBL390
 IC50 5.51 5.51 3073.0 1
MCF7
CHEMBL387
 IC50 4.58 4.58 26580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2002.0 nM 5.7 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30108729
PC-3 IC50 = 3073.0 nM 5.51 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
MCF7 IC50 = 26580.0 nM 4.58 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30108729

Literature References

PubMed DOI Target Context # Activities
30108729 10.1039/C7MD00267J PC-3 13
30108729 10.1039/C7MD00267J Unchecked 4
30108729 10.1039/C7MD00267J Serine/threonine-protein kinase mTOR 2
30108729 10.1039/C7MD00267J HCT-116 1
30108729 10.1039/C7MD00267J RAC-alpha serine/threonine-protein kinase 1
30108729 10.1039/C7MD00267J BPH-1 1
30108729 10.1039/C7MD00267J MCF7 1

Data from ChEMBL 36 via Core Engine