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Compound Detail

CHEMBL2165053

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Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165053
Phase Preclinical
Structure Type MOL
InChI Key YCLSLKKTHSFLGB-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.44
ALogP
7
HBA
3
HBD
118.3
PSA (Ų)
0.53
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 C16H14N8
MW 318.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.65

Activity Summary

Ki 5 meas. best 7.48
IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 7.48 7.26 33.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.29 7.29 51.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.06 7.06 88.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.89 6.89 130.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.64 6.64 230.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 65.0 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 = 33.0 nM 7.48 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 51.0 nM 7.29 Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov... 22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 88.0 nM 7.06 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 = 92.0 nM 7.04 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 = 130.0 nM 6.89 Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo... 22548365
Molecular identity unknown IC50 = 230.0 nM 6.64 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 Phosphatidylinositol 3-kinase catalytic subunit type 3 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