Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4548366

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)N1CCN(c2nc(-c3cnc(N)cc3C(F)(F)F)cc(N3CCOCC3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548366
Phase Preclinical
Structure Type MOL
InChI Key HBOPEMPDJCTADG-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
1.06
ALogP
9
HBA
1
HBD
117.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24F3N7O3S
MW 487.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
MOLT-4
CHEMBL614177
 IC50 5.96 5.96 1110.0 1
SK-BR-3
CHEMBL613834
 IC50 5.8 5.8 1590.0 1
U-937
CHEMBL612794
 IC50 5.7 5.7 1990.0 1
A549
CHEMBL392
 IC50 5.53 5.53 2950.0 1
K562
CHEMBL385
 IC50 5.44 5.44 3640.0 1
BGC-823
CHEMBL614526
 IC50 5.44 5.44 3640.0 1
HeLa
CHEMBL399
 IC50 5.39 5.39 4040.0 1
MCF7
CHEMBL387
 IC50 5.36 5.36 4390.0 1
DU-145
CHEMBL613508
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23.0 nM 7.64 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
MOLT-4 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
SK-BR-3 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
U-937 IC50 = 1990.0 nM 5.7 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 2950.0 nM 5.53 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 4040.0 nM 5.39 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 4390.0 nM 5.36 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 6560.0 nM 5.18 Antiproliferative activity against human DU145 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