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Compound Detail

CHEMBL1800475

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CCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800475
Phase Preclinical
Structure Type MOL
InChI Key VPMMIBFIVDNRHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
4.05
ALogP
6
HBA
2
HBD
85.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O4S
MW 499.68
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.67

Activity Summary

EC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 125.89 nM 6.9 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