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Compound Detail

CHEMBL1800474

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CC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800474
Phase Preclinical
Structure Type MOL
InChI Key JDHDRIGYAWQOJE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.97
ALogP
6
HBA
4
HBD
103.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4S
MW 457.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 7.943 nM 8.1 Agonist activity at human adrenergic beta2 receptor expressed in H292 cells asse... 21652207

Literature References

PubMed DOI Target Context # Activities
21652207 10.1016/j.bmcl.2011.04.135 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine