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Compound Detail

CHEMBL2397198

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CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397198
Phase Preclinical
Structure Type MOL
InChI Key ILYIIUXVBQOOOQ-ZDUSSCGKSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.24
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N7O2S
MW 403.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.82

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.8 7.285 16.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.47 6.035 340.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.39 6.39 410.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.92 5.64 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 96.0 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 = 16.0 nM 7.8 Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 170.0 nM 6.77 Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 340.0 nM 6.47 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 = 410.0 nM 6.39 Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET a... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1200.0 nM 5.92 Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substr... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2500.0 nM 5.6 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 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 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