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Compound Detail

CHEMBL4059556

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COc1ccc(Cn2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059556
Phase Preclinical
Structure Type MOL
InChI Key FJXMEZMEIWAJOO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
4.46
ALogP
8
HBA
1
HBD
112.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23FN4O5S
MW 546.58
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.55 5.55 2800.0 1
MCF7
CHEMBL387
 IC50 5.48 5.48 3340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human HCT116 cells harboring PI3CA H1047R mut... 26652969
MCF7 IC50 = 3340.0 nM 5.48 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