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Compound Detail

CHEMBL5081964

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

Basic Information

ChEMBL ID CHEMBL5081964
Phase Preclinical
Structure Type MOL
InChI Key RAJKNXSUPLWLOY-KRWDZBQOSA-N
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

595.8
MW (Da)
2.96
ALogP
9
HBA
3
HBD
136.6
PSA (Ų)
0.41
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 C28H33N7O4S2
MW 595.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.42

Activity Summary

IC50 5 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.3 8.9 0.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.4 7.4 39.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 83.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 7.5 hr Rattus norvegicus

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 = 0.5012 nM 9.3 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.585 nM 8.8 Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.585 nM 8.8 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 = 39.81 nM 7.4 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 ADMET 6
34080862 10.1021/acs.jmedchem.1c00434 No relevant target 4
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