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Compound Detail

CHEMBL4756074

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CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756074
Phase Preclinical
Structure Type MOL
InChI Key ZOEXBICCWJEIHU-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
3.09
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33FN8O4S
MW 608.70
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -2.02

Activity Summary

IC50 11 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.98 6.98 105.3 1
SJRH30
CHEMBL1075575
 IC50 6.64 6.64 230.0 1
NCI-H1975
CHEMBL614348
 IC50 6.34 6.34 460.0 1
NCI-H23
CHEMBL614997
 IC50 6.16 6.16 695.0 1
NCI-H460
CHEMBL396
 IC50 6.05 6.05 897.0 1
NCI-H522
CHEMBL614387
 IC50 5.99 5.99 1020.0 1
NCI-H226
CHEMBL614740
 IC50 5.97 5.97 1080.0 1
NCI-H358
CHEMBL614135
 IC50 5.89 5.89 1290.0 1
A549
CHEMBL392
 IC50 5.79 5.79 1640.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.64 5.64 2300.0 1
Calu-3
CHEMBL614534
 IC50 5.63 5.63 2360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 105.3 nM 6.98 Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measure... 33109399
SJRH30 IC50 = 230.0 nM 6.64 Antiproliferative activity against human Rh30 cells assessed as reduction in cel... 33109399
NCI-H1975 IC50 = 460.0 nM 6.34 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 33109399
NCI-H23 IC50 = 695.0 nM 6.16 Antiproliferative activity against human NCI-H23 cells assessed as reduction in ... 33109399
NCI-H460 IC50 = 897.0 nM 6.05 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 33109399
NCI-H522 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human NCI-H522 cells assessed as reduction in... 33109399
NCI-H226 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human H226 cells assessed as reduction in cel... 33109399
NCI-H358 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human NCI-H358 cells assessed as reduction in... 33109399
A549 IC50 = 1640.0 nM 5.79 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33109399
NCI-H1650 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human NCI-H1650 cells assessed as reduction i... 33109399
Calu-3 IC50 = 2360.0 nM 5.63 Antiproliferative activity against human Calu3 cells assessed as reduction in ce... 33109399

Literature References

PubMed DOI Target Context # Activities
33109399 10.1016/j.ejmech.2020.112913 NCI-H23 1
33109399 10.1016/j.ejmech.2020.112913 A549 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H358 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H1650 1
33109399 10.1016/j.ejmech.2020.112913 Calu-3 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H460 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H1975 1
33109399 10.1016/j.ejmech.2020.112913 SJRH30 1
33109399 10.1016/j.ejmech.2020.112913 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H226 1
33109399 10.1016/j.ejmech.2020.112913 NCI-H522 1

Data from ChEMBL 36 via Core Engine