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

CHEMBL4069304

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(CCN(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069304
Phase Preclinical
Structure Type MOL
InChI Key PEMZFHLMDPXBAX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
2.97
ALogP
8
HBA
1
HBD
106.4
PSA (Ų)
0.40
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 C24H24FN5O4S
MW 497.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.57 5.57 2690.0 1
MCF7
CHEMBL387
 IC50 5.43 5.43 3720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2690.0 nM 5.57 Antiproliferative activity against human HCT116 cells harboring PI3CA H1047R mut... 26652969
MCF7 IC50 = 3720.0 nM 5.43 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 MCF7 1
26652969 10.1016/j.bmc.2015.11.027 HCT-116 1

Data from ChEMBL 36 via Core Engine