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Compound Detail

CHEMBL2165015

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COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc(N)n3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165015
Phase Preclinical
Structure Type MOL
InChI Key AXHJCTAXCZSLFA-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
1.86
ALogP
11
HBA
2
HBD
144.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N9O3
MW 465.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.66

Activity Summary

Ki 4 meas. best 8.22
IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.75 7.75 18.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.75 7.75 18.0 1
Molecular identity unknown
CHEMBL612546
 IC50 7.21 7.21 62.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 7.03 7.03 94.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 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 delta isoform Ki = 6.0 nM 8.22 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 = 18.0 nM 7.75 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 = 18.0 nM 7.75 Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov... 22548365
Molecular identity unknown IC50 = 62.0 nM 7.21 Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 94.0 nM 7.03 Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo... 22548365
Serine/threonine-protein kinase mTOR IC50 = 3700.0 nM 5.43 Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9... 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