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Compound Detail

CHEMBL5202548

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CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(C#N)nc4)cc23)C1

Basic Information

ChEMBL ID CHEMBL5202548
Phase Preclinical
Structure Type MOL
InChI Key IMJRWOZBSNKQHK-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.05
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6OS
MW 378.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.09

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
IC50 6.34 6.34 458.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
35609190 10.1021/acs.jmedchem.2c00530 Unchecked 1

Data from ChEMBL 36 via Core Engine