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Compound Detail

CHEMBL3112852

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COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112852
Phase Preclinical
Structure Type MOL
InChI Key BIXKKBQECSTCMN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
0.75
ALogP
6
HBA
1
HBD
87.8
PSA (Ų)
0.85
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 C19H22N4O4
MW 370.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.39 7.305 41.0 2
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.22 7.22 60.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.19 6.19 648.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.62 5.62 2425.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.0 5.0 10000.0 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 = 41.0 nM 7.39 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 60.0 nM 7.22 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
RAC-alpha serine/threonine-protein kinase IC50 = 60.0 nM 7.22 Inhibitory Assay: This test is based on measuring the expression of the AKT prot... -
RAC-alpha serine/threonine-protein kinase IC50 = 60.0 nM 7.22 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 = 648.0 nM 6.19 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2425.0 nM 5.62 Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 10000.0 nM 5.0 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