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Compound Detail

CHEMBL5814611

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O=c1cc(N2CCOCC2)oc2c(Br)csc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5814611
Phase Preclinical
Structure Type MOL
InChI Key QDXOPRNMGJWKAY-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.2
MW (Da)
2.45
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10BrNO3S
MW 316.18
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.88

Activity Summary

IC50 6 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.05 6.05 889.0 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 889.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.83 5.83 1480.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.66 5.66 2200.0 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 alpha isoform IC50 = 889.0 nM 6.05 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Unchecked IC50 = 889.0 nM 6.05 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1480.0 nM 5.83 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1480.0 nM 5.83 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2200.0 nM 5.66 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2200.0 nM 5.66 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -

Data from ChEMBL 36 via Core Engine