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Compound Detail

CHEMBL2165016

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COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165016
Phase Preclinical
Structure Type MOL
InChI Key WNLWNUNVLRWGBW-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
1.77
ALogP
10
HBA
2
HBD
138.5
PSA (Ų)
0.54
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 C23H30N10O2
MW 478.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

Ki 4 meas. best 8.52
IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.1 8.1 8.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 7.08 7.08 84.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.85 6.85 140.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 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 = 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 = 8.0 nM 8.1 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 = 16.0 nM 7.8 Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 84.0 nM 7.08 Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo... 22548365
Molecular identity unknown IC50 = 140.0 nM 6.85 Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M... 22548365
Serine/threonine-protein kinase mTOR IC50 = 1400.0 nM 5.85 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