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Compound Detail

CHEMBL3984280

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COc1ccc2c(c1)CN(C(=O)CC(=O)O)CCS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984280
Phase Preclinical
Structure Type MOL
InChI Key CXESNZHSMAWROP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.60
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO4S
MW 281.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ryanodine receptor 2
CHEMBL4403
 EC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ryanodine receptor 2 EC50 = 44.0 nM 7.36 Induction of FKBP12.6 re-binding to PKA-phosphorylated-RyR2 (unknown origin) aft... -

Data from ChEMBL 36 via Core Engine