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Compound Detail

CHEMBL2165034

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COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165034
Phase Preclinical
Structure Type MOL
InChI Key LOXQLWVHDSHBPP-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.18
ALogP
9
HBA
2
HBD
115.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O
MW 378.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

Ki 5 meas. best 7.66
IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.66 7.66 22.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 7.3 7.3 50.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.85 6.85 140.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.8 6.8 160.0 2
Molecular identity unknown
CHEMBL612546
 IC50 6.21 6.21 620.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 37.0 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 beta isoform Ki = 22.0 nM 7.66 Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 50.0 nM 7.3 Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 140.0 nM 6.85 Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 160.0 nM 6.8 Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 160.0 nM 6.8 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
Molecular identity unknown IC50 = 620.0 nM 6.21 Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M... 22548365

Literature References

PubMed DOI Target Context # Activities
22548365 10.1021/jm300184s Liver microsomes 1
22548365 10.1021/jm300184s Molecular identity unknown 1
22548365 10.1021/jm300184s Serine/threonine-protein kinase mTOR 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine