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Compound Detail

CHEMBL4555071

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CS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555071
Phase Preclinical
Structure Type MOL
InChI Key MUTFYPSFGCHZFO-UHFFFAOYSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

606.6
MW (Da)
2.44
ALogP
10
HBA
2
HBD
146.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F3N8O4S
MW 606.63
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.69

Activity Summary

IC50 15 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.89 7.1133 13.0 3
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5
CHEMBL3430881
 IC50 7.1 7.1 80.0 1
MOLT-4
CHEMBL614177
 IC50 5.71 5.71 1960.0 1
HL-60
CHEMBL383
 IC50 5.6 5.6 2490.0 1
PANC-1
CHEMBL614139
 IC50 5.46 5.46 3470.0 1
NCI-N87
CHEMBL614197
 IC50 5.38 5.38 4220.0 1
MDA-MB-231
CHEMBL400
 IC50 5.36 5.36 4340.0 1
U-937
CHEMBL612794
 IC50 5.32 5.32 4740.0 1
SK-BR-3
CHEMBL613834
 IC50 5.32 5.32 4790.0 1
A549
CHEMBL392
 IC50 5.04 5.04 9130.0 1
A-431
CHEMBL614069
 IC50 4.98 4.98 10500.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12800.0 1
PC-3
CHEMBL390
 IC50 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13.0 nM 7.89 Inhibition of PI3K p110delta/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
Unchecked IC50 = 18.0 nM 7.75 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 IC50 = 80.0 nM 7.1 Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate a... 27427973
MOLT-4 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
Unchecked IC50 = 2014.0 nM 5.7 Inhibition of PI3K p110beta/p85 (unknown origin) using PIP2/ATP as substrate aft... 27427973
HL-60 IC50 = 2490.0 nM 5.6 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 27427973
PANC-1 IC50 = 3470.0 nM 5.46 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 4220.0 nM 5.38 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
MDA-MB-231 IC50 = 4340.0 nM 5.36 Antiproliferative activity against human MDA-MB-231 cells by WST8 assay 27427973
SK-BR-3 IC50 = 4790.0 nM 5.32 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
U-937 IC50 = 4740.0 nM 5.32 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 9130.0 nM 5.04 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 10500.0 nM 4.98 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
PC-3 IC50 = 19500.0 nM 4.71 Antiproliferative activity against human PC3 cells after 72 hrs by CCK8 assay 27427973

Literature References

PubMed DOI Target Context # Activities
27427973 10.1021/acs.jmedchem.6b00235 Unchecked 5
27427973 10.1021/acs.jmedchem.6b00235 NCI-N87 1
27427973 10.1021/acs.jmedchem.6b00235 PC-3 1
27427973 10.1021/acs.jmedchem.6b00235 MDA-MB-231 1
27427973 10.1021/acs.jmedchem.6b00235 HL-60 1
27427973 10.1021/acs.jmedchem.6b00235 HeLa 1
27427973 10.1021/acs.jmedchem.6b00235 PANC-1 1
27427973 10.1021/acs.jmedchem.6b00235 A549 1
27427973 10.1021/acs.jmedchem.6b00235 A-431 1
27427973 10.1021/acs.jmedchem.6b00235 BGC-823 1
27427973 10.1021/acs.jmedchem.6b00235 U-937 1
27427973 10.1021/acs.jmedchem.6b00235 DU-145 1
27427973 10.1021/acs.jmedchem.6b00235 SK-BR-3 1
27427973 10.1021/acs.jmedchem.6b00235 MCF7 1
27427973 10.1021/acs.jmedchem.6b00235 MOLT-4 1
27427973 10.1021/acs.jmedchem.6b00235 K562 1
27427973 10.1021/acs.jmedchem.6b00235 PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 1

Data from ChEMBL 36 via Core Engine