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Compound Detail

CHEMBL2397197

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CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397197
Phase Preclinical
Structure Type MOL
InChI Key ZVNMRMIIUKAYGM-JTQLQIEISA-N
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
4.18
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.71
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 C18H19ClF3N5O2S
MW 461.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 6 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.41 6.94 39.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.37 5.84 430.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.85 5.85 1400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 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 = 39.0 nM 7.41 Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 340.0 nM 6.47 Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 430.0 nM 6.37 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 = 1400.0 nM 5.85 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 = 4900.0 nM 5.31 Inhibition of N-terminal myristoylated P110delta (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5500.0 nM 5.26 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