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Compound Detail

CHEMBL3112849

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O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112849
Phase Preclinical
Structure Type MOL
InChI Key IADWZPWKRCWMPE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

374.8
MW (Da)
1.39
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.88
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 C18H19ClN4O3
MW 374.83
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.76

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.0 8.76 1.0 2
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.52 8.52 3.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.68 7.68 21.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.07 7.07 86.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.95 5.95 1131.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1.0 nM 9.0 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3.0 nM 8.52 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
RAC-alpha serine/threonine-protein kinase IC50 = 3.0 nM 8.52 Inhibitory Assay: This test is based on measuring the expression of the AKT prot... -
RAC-alpha serine/threonine-protein kinase IC50 = 3.0 nM 8.52 Inhibitory Assay: This test is based on measuring the expression of the AKT prot... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 21.0 nM 7.68 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 86.0 nM 7.07 Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1131.0 nM 5.95 Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculoviru... 24387221
Cytochrome P450 3A4 IC50 = 40000.0 nM 4.4 Inhibition of recombinant human CYP3A4 24387221

Literature References

PubMed DOI Target Context # Activities
24387221 10.1021/jm401642q Caco-2 2
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24387221 10.1021/jm401642q Cytochrome P450 3A4 1
24387221 10.1021/jm401642q Liver microsome 1
24387221 10.1021/jm401642q ADMET 1
24387221 10.1021/jm401642q No relevant target 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine