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Compound Detail

CHEMBL2397187

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

Basic Information

ChEMBL ID CHEMBL2397187
Phase Preclinical
Structure Type MOL
InChI Key VNGAUNCZCLFPCA-ZDUSSCGKSA-N
4
Targets
7
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.29
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O2S
MW 387.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.85 7.53 14.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.48 6.31 330.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.37 6.37 430.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.36 5.23 4400.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 77.0 mL.min-1.g-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 3.4 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 alpha isoform IC50 = 14.0 nM 7.85 Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 61.0 nM 7.21 Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 330.0 nM 6.48 Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET a... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 430.0 nM 6.37 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 = 720.0 nM 6.14 Inhibition of N-terminal myristoylated P110delta (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4400.0 nM 5.36 Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substr... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 8000.0 nM 5.1 Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT ph... 23726034

Literature References

PubMed DOI Target Context # Activities
23726034 10.1016/j.bmcl.2013.05.007 Rattus norvegicus 3
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 Liver microsomes 1
23726034 10.1016/j.bmcl.2013.05.007 Plasma 1
23726034 10.1016/j.bmcl.2013.05.007 Cytochrome P450 3A4 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