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

CHEMBL4070920

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
COc1ncc(-c2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070920
Phase Preclinical
Structure Type MOL
InChI Key MCLCEWVPLSYTCE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
4.46
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.34
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 C27H21FN4O4S
MW 516.55
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.32 5.32 4740.0 1
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4740.0 nM 5.32 Antiproliferative activity against human HCT116 cells harboring PI3CA H1047R mut... 26652969
MCF7 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human MCF7 cells harboring PI3CA E545K mutant... 26652969

Literature References

PubMed DOI Target Context # Activities
26652969 10.1016/j.bmc.2015.11.027 HCT-116 1
26652969 10.1016/j.bmc.2015.11.027 MCF7 1

Data from ChEMBL 36 via Core Engine