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Compound Detail

CHEMBL6002653

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C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6002653
Phase Preclinical
Structure Type MOL
InChI Key XTQRXBOTMGHKJR-JTQLQIEISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
2.86
ALogP
9
HBA
2
HBD
130.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClN9
MW 391.83
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.61

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 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.62 6.62 238.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.36 6.36 436.0 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 3-kinase regulatory subunit beta IC50 = 238.0 nM 6.62 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 238.0 nM 6.62 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 436.0 nM 6.36 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 436.0 nM 6.36 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -

Data from ChEMBL 36 via Core Engine