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Compound Detail

CHEMBL1528906

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O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528906
Phase Preclinical
Structure Type MOL
InChI Key RQUKVQUZBNLRMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.66
ALogP
6
HBA
2
HBD
85.3
PSA (Ų)
0.42
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 C22H23N3O4S
MW 425.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

EC50 1 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 7.7 nM 8.11 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine