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Compound Detail

CHEMBL1682213

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O=C(NCCCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682213
Phase Preclinical
Structure Type MOL
InChI Key PVLWTNWXLAPXJE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.85
ALogP
5
HBA
6
HBD
126.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O4
MW 500.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.46

Activity Summary

EC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.05 nM 10.3 Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as ... 21277205

Literature References

PubMed DOI Target Context # Activities
21277205 10.1016/j.bmcl.2010.12.096 Cavia porcellus 2
21277205 10.1016/j.bmcl.2010.12.096 NON-PROTEIN TARGET 1
21277205 10.1016/j.bmcl.2010.12.096 Beta-2 adrenergic receptor 1
21277205 10.1016/j.bmcl.2010.12.096 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine