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Compound Detail

CHEMBL2397192

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Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397192
Phase Preclinical
Structure Type MOL
InChI Key NGSUGGPEIWGUBD-ZDUSSCGKSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.55
ALogP
6
HBA
2
HBD
125.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O2S
MW 396.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.72 6.955 19.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.96 5.96 1100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.7 5.7 2000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.39 5.39 4100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.g-1 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 alpha isoform IC50 = 19.0 nM 7.72 Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 640.0 nM 6.19 Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1100.0 nM 5.96 Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET a... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2000.0 nM 5.7 Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET a... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4100.0 nM 5.39 Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substr... 23726034

Literature References

PubMed DOI Target Context # Activities
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23726034 10.1016/j.bmcl.2013.05.007 Cytochrome P450 3A4 1
23726034 10.1016/j.bmcl.2013.05.007 Liver microsomes 1
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine