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Compound Detail

CHEMBL3112859

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CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112859
Phase Preclinical
Structure Type MOL
InChI Key RWWRRZNPLVRCJF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
0.49
ALogP
7
HBA
1
HBD
85.0
PSA (Ų)
0.74
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 C23H30N6O3
MW 438.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.66 7.66 22.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.78 6.585 167.0 2
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.78 6.78 167.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.02 6.02 960.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.0 5.0 10000.0 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 delta isoform IC50 = 22.0 nM 7.66 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 167.0 nM 6.78 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
RAC-alpha serine/threonine-protein kinase IC50 = 167.0 nM 6.78 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -
RAC-alpha serine/threonine-protein kinase IC50 = 167.0 nM 6.78 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 407.0 nM 6.39 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 960.0 nM 6.02 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

Literature References

PubMed DOI Target Context # Activities
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24387221 10.1021/jm401642q Caco-2 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