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Compound Detail

CHEMBL5744071

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C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N(C)CCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5744071
Phase Preclinical
Structure Type MOL
InChI Key VNEYUEOUGLBEAK-VIFPVBQESA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
0.58
ALogP
11
HBA
4
HBD
177.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN10O
MW 428.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

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 8.61 2.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.7 8.375 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.77 5.745 1700.0 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 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 2.0 nM 8.7 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 9.0 nM 8.05 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1700.0 nM 5.77 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1900.0 nM 5.72 a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ... -

Data from ChEMBL 36 via Core Engine