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Compound Detail

CHEMBL1330871

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CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1330871
Phase Preclinical
Structure Type MOL
InChI Key FPESUUIUDZWYQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.56
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4S
MW 398.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

EC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.22 7.22 60.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 60.8 nM 7.22 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine