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Compound Detail

CHEMBL5939351

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CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCSCC4)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5939351
Phase Preclinical
Structure Type MOL
InChI Key SVVHECPUFAEKND-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.25
ALogP
7
HBA
0
HBD
59.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO4S2
MW 401.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

IC50 8 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.73 6.91 1.9 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.6 5.6 2490.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.54 4.54 29100.0 1
Unchecked
CHEMBL612545
 IC50 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1.872 nM 8.73 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 1012.0 nM 6.0 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 1012.0 nM 6.0 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2490.0 nM 5.6 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2490.0 nM 5.6 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 29100.0 nM 4.54 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Unchecked IC50 = 29100.0 nM 4.54 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -

Data from ChEMBL 36 via Core Engine