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Compound Detail

CHEMBL4088969

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COc1ncc(-c2ccc3ncn([C@H]4CCN(CC5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088969
Phase Preclinical
Structure Type MOL
InChI Key CIEPFNWWFNULHV-QFIPXVFZSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
4.06
ALogP
8
HBA
1
HBD
106.4
PSA (Ų)
0.35
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 C28H28FN5O4S
MW 549.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.17 8.17 6.7 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.68 7.68 21.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.62 7.62 24.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.94 6.94 114.0 1
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5
CHEMBL3430881
 IC50 6.74 6.74 181.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 670.0 1
MCF7
CHEMBL387
 IC50 5.99 5.99 1030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 6.7 nM 8.17 Inhibition of P110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinos... 26652969
PI3-kinase p110-delta/p85-alpha IC50 = 21.0 nM 7.68 Inhibition of P110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinos... 26652969
PI3K p110 beta/p85 alpha IC50 = 24.0 nM 7.62 Inhibition of P110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinosi... 26652969
Serine/threonine-protein kinase mTOR IC50 = 114.0 nM 6.94 Inhibition of mTOR (unknown origin) using L-alpha-phosphatidylinositol as substr... 26652969
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 IC50 = 181.0 nM 6.74 Inhibition of P110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinosit... 26652969
HCT-116 IC50 = 670.0 nM 6.17 Antiproliferative activity against human HCT116 cells harboring PI3CA H1047R mut... 26652969
MCF7 IC50 = 1030.0 nM 5.99 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 PI3-kinase p110-alpha/p85-alpha 2
26652969 10.1016/j.bmc.2015.11.027 HCT-116 1
26652969 10.1016/j.bmc.2015.11.027 MCF7 1
26652969 10.1016/j.bmc.2015.11.027 PI3K p110 beta/p85 alpha 1
26652969 10.1016/j.bmc.2015.11.027 PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 1
26652969 10.1016/j.bmc.2015.11.027 PI3-kinase p110-delta/p85-alpha 1
26652969 10.1016/j.bmc.2015.11.027 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine