Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2397188

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)[C@@H]1CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397188
Phase Preclinical
Structure Type MOL
InChI Key HVZMOWIGUYIFDP-AWEZNQCLSA-N
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.55
ALogP
5
HBA
2
HBD
87.2
PSA (Ų)
0.82
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 C20H27N5O2S
MW 401.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.68

Activity Summary

IC50 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.57 5.57 2700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.38 5.31 4200.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.34 5.34 4600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 104.0 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 = 2700.0 nM 5.57 Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4200.0 nM 5.38 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 = 4600.0 nM 5.34 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 = 5800.0 nM 5.24 Inhibition of N-terminal myristoylated P110delta (unknown origin)-mediated AKT p... 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 Liver microsomes 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