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Compound Detail

CHEMBL5090799

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Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090799
Phase Preclinical
Structure Type MOL
InChI Key GMKBCIVCVYKVBE-SFHVURJKSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

609.8
MW (Da)
3.36
ALogP
9
HBA
3
HBD
136.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N7O4S2
MW 609.78
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.35

Activity Summary

IC50 5 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.2 8.85 0.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.1 9.1 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.3 7.3 50.1 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 = 0.631 nM 9.2 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 0.7943 nM 9.1 Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.0 nM 9.0 Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.162 nM 8.5 Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 50.12 nM 7.3 Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP productio... 34080862

Literature References

PubMed DOI Target Context # Activities
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine