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Compound Detail

CHEMBL2165030

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COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165030
Phase Preclinical
Structure Type MOL
InChI Key IFIUXKIVTAKIHT-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.78
ALogP
9
HBA
2
HBD
121.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7O2
MW 391.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

Ki 5 meas. best 8.7
IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.3 8.3 5.0 2
Molecular identity unknown
CHEMBL612546
 IC50 7.33 7.33 47.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 83.0 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 = 2.0 nM 8.7 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 = 2.0 nM 8.7 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 = 3.0 nM 8.52 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 = 5.0 nM 8.3 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 = 5.0 nM 8.3 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
Molecular identity unknown IC50 = 47.0 nM 7.33 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