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Compound Detail

CHEMBL4442758

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

Basic Information

ChEMBL ID CHEMBL4442758
Phase Preclinical
Structure Type MOL
InChI Key ISUWNJFQNVOSLR-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

578.6
MW (Da)
2.80
ALogP
10
HBA
2
HBD
129.8
PSA (Ų)
0.45
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 C25H29F3N8O3S
MW 578.62
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.67

Activity Summary

IC50 14 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 7.51 31.0 1
HL-60
CHEMBL383
 IC50 6.03 6.03 940.0 1
MOLT-4
CHEMBL614177
 IC50 5.96 5.96 1110.0 1
NCI-N87
CHEMBL614197
 IC50 5.89 5.89 1290.0 1
SK-BR-3
CHEMBL613834
 IC50 5.79 5.79 1630.0 1
PANC-1
CHEMBL614139
 IC50 5.63 5.63 2360.0 1
U-937
CHEMBL612794
 IC50 5.62 5.62 2390.0 1
MCF7
CHEMBL387
 IC50 5.3 5.3 4970.0 1
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5360.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5460.0 1
A-431
CHEMBL614069
 IC50 5.23 5.23 5900.0 1
DU-145
CHEMBL613508
 IC50 5.17 5.17 6710.0 1
PC-3
CHEMBL390
 IC50 5.13 5.13 7490.0 1
K562
CHEMBL385
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
HL-60 IC50 = 940.0 nM 6.03 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
SK-BR-3 IC50 = 1630.0 nM 5.79 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
PANC-1 IC50 = 2360.0 nM 5.63 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 2390.0 nM 5.62 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 4970.0 nM 5.3 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
MDA-MB-231 IC50 = 5360.0 nM 5.27 Antiproliferative activity against human MDA-MB-231 cells by WST8 assay 27427973
A549 IC50 = 5460.0 nM 5.26 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 6710.0 nM 5.17 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
PC-3 IC50 = 7490.0 nM 5.13 Antiproliferative activity against human PC3 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 11200.0 nM 4.95 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973

Literature References

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

Data from ChEMBL 36 via Core Engine