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Compound Detail

CHEMBL5277394

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COCCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277394
Phase Preclinical
Structure Type MOL
InChI Key ITTLOVMLDJLFJK-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
3.37
ALogP
6
HBA
3
HBD
122.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN5O4S
MW 461.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.97

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.52 7.52 30.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.61 6.61 243.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.54 6.54 288.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.53 6.53 295.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1
MV4-11
CHEMBL613835
 IC50 5.43 5.43 3700.0 1
HL-60
CHEMBL383
 IC50 5.06 5.06 8700.0 1
EOL1
CHEMBL614489
 IC50 4.8 4.8 15900.0 1
KG-1
CHEMBL612264
 IC50 4.72 4.72 18900.0 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 delta isoform IC50 = 30.0 nM 7.52 Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay 36706844
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 243.0 nM 6.61 Inhibition of PI3Kgamma (unknown origin) 36706844
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 288.0 nM 6.54 Inhibition of PI3Kalpha (unknown origin) 36706844
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 295.0 nM 6.53 Inhibition of PI3Kbeta (unknown origin) 36706844
Unchecked IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MOLM16 cells assessed as inhibition of ... 36706844
MV4-11 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36706844
HL-60 IC50 = 8700.0 nM 5.06 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36706844
EOL1 IC50 = 15900.0 nM 4.8 Antiproliferative activity against human EOL1 cells assessed as inhibition of ce... 36706844
KG-1 IC50 = 18900.0 nM 4.72 Antiproliferative activity against human KG-1 cells assessed as inhibition of ce... 36706844

Literature References

PubMed DOI Target Context # Activities
36706844 10.1016/j.bmcl.2023.129152 MV4-11 19
36706844 10.1016/j.bmcl.2023.129152 Unchecked 4
36706844 10.1016/j.bmcl.2023.129152 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
36706844 10.1016/j.bmcl.2023.129152 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
36706844 10.1016/j.bmcl.2023.129152 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
36706844 10.1016/j.bmcl.2023.129152 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
36706844 10.1016/j.bmcl.2023.129152 KG-1 1
36706844 10.1016/j.bmcl.2023.129152 EOL1 1
36706844 10.1016/j.bmcl.2023.129152 HL-60 1
36706844 10.1016/j.bmcl.2023.129152 Serine/threonine-protein kinase AKT 1

Data from ChEMBL 36 via Core Engine