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Compound Detail

CHEMBL5779701

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C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779701
Phase Preclinical
Structure Type MOL
InChI Key CVCJRLFLUNVQFB-NSHDSACASA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
2.87
ALogP
10
HBA
2
HBD
151.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN8O2S
MW 468.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.7 8.7 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.46 6.46 345.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.02 6.02 963.0 2

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 IC50 = 2.0 nM 8.7 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 345.0 nM 6.46 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 345.0 nM 6.46 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 963.0 nM 6.02 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 963.0 nM 6.02 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -

Data from ChEMBL 36 via Core Engine