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Compound Detail

CHEMBL5879289

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COc1ccccc1-c1nn2c(Cl)cnc2cc1[C@H](C)Nc1ncnc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5879289
Phase Preclinical
Structure Type MOL
InChI Key WPSIRTUKJQGAMQ-NSHDSACASA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
3.48
ALogP
9
HBA
2
HBD
127.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN8O
MW 420.86
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.0 9.0 1.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.64 7.64 23.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.88 6.88 133.0 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 = 1.0 nM 9.0 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.0 nM 9.0 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 23.0 nM 7.64 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 23.0 nM 7.64 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 133.0 nM 6.88 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 133.0 nM 6.88 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -

Data from ChEMBL 36 via Core Engine