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Compound Detail

CHEMBL2165051

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Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165051
Phase Preclinical
Structure Type MOL
InChI Key HQPMEVMEMPHSDM-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.97
ALogP
7
HBA
2
HBD
88.8
PSA (Ų)
0.60
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 C17H14N6O
MW 318.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.95

Activity Summary

Ki 4 meas. best 8.7
IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 8.4 8.4 4.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.15 8.15 7.0 1
Molecular identity unknown
CHEMBL612546
 IC50 8.05 8.05 9.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 218.0 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 Ki = 2.0 nM 8.7 Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 3.0 nM 8.52 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 = 4.0 nM 8.4 Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 4.0 nM 8.4 Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov... 22548365
Serine/threonine-protein kinase mTOR IC50 = 7.0 nM 8.15 Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9... 22548365
Molecular identity unknown IC50 = 9.0 nM 8.05 Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M... 22548365

Literature References

PubMed DOI Target Context # Activities
22548365 10.1021/jm300184s Serine/threonine-protein kinase B-raf 1
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