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Compound Detail

CHEMBL1491674

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O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491674
Phase Preclinical
Structure Type MOL
InChI Key QUUSERLLSNQWDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.36
ALogP
7
HBA
2
HBD
102.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O5S
MW 415.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

EC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.41 7.41 39.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 39.3 nM 7.41 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine