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Compound Detail

CHEMBL5192172

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NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CC[C@H](O)C3=O)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192172
Phase Preclinical
Structure Type MOL
InChI Key RCEHXDMYLSWDOT-GJZGRUSLSA-N
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
0.49
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O4
MW 397.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

EC50 2 meas. best 7.2
Ki 1 meas. best 9.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.45 9.45 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 EC50 7.2 6.845 63.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
F 9.0 % 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 = 0.355 nM 9.45 Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform EC50 = 63.0 nM 7.2 Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform EC50 = 327.0 nM 6.49 Inhibition of PI3Kalpha in human HDQ-P1 cells assessed as reduction in PRAS40 ph... 36455032

Literature References

PubMed DOI Target Context # Activities
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 3
36455032 10.1021/acs.jmedchem.2c01422 ADMET 3
36455032 10.1021/acs.jmedchem.2c01422 Unchecked 2
36455032 10.1021/acs.jmedchem.2c01422 No relevant target 2

Data from ChEMBL 36 via Core Engine