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Compound Detail

CHEMBL4097092

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COc1ncc(-c2ccc3ncn([C@H]4CCN(C(=O)OC(C)(C)C)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097092
Phase Preclinical
Structure Type MOL
InChI Key KWLSLZNPUNEWOP-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

595.6
MW (Da)
4.59
ALogP
9
HBA
1
HBD
132.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30FN5O6S
MW 595.65
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.18 6.18 660.0 1
MCF7
CHEMBL387
 IC50 5.56 5.56 2730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 660.0 nM 6.18 Antiproliferative activity against human HCT116 cells harboring PI3CA H1047R mut... 26652969
MCF7 IC50 = 2730.0 nM 5.56 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