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Compound Detail

CHEMBL6035047

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CCOc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6035047
Phase Preclinical
Structure Type MOL
InChI Key ZQPDJCIXJHUERQ-MNOVXSKESA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
3.12
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClFN6O2
MW 432.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 5 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.5 7.02 32.0 5

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 = 32.0 nM 7.5 PI3K-delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) and Wheat Germ ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.0 nM 6.9 PI3K delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.0 nM 6.9 Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.0 nM 6.9 PI3Kdelta Scintillation Proximity A3 Assay: [γ-33P]ATP (10 mCi/mL) was purchased... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.0 nM 6.9 PI3Kdelta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased fr... -

Data from ChEMBL 36 via Core Engine