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Compound Detail

CHEMBL5902542

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COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C#N)c(C)c1-c1ccnc(C(=O)N(C)CCO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5902542
Phase Preclinical
Structure Type MOL
InChI Key CGOOTFVIDYUBGF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
2.64
ALogP
10
HBA
2
HBD
156.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N8O3
MW 500.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.52 7.52 30.0 6
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 A2 PI3Kdelta Scintillation Proximity Assay: Lipid kinase substrate, phosphoinosi... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 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 = 30.0 nM 7.52 Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from PerkinE... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 PI3Kdelta Scintillation Proximity A3 Assay: [γ-33P]ATP (10 mCi/mL) was purchased... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 PI3Kδ Scintillation Proximity Assay: The kinase reaction was conducted in polyst... -

Data from ChEMBL 36 via Core Engine