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Compound Detail

CHEMBL5201031

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CC(C)(C)NC(CO)c1ccc(N)c([N+](=O)[O-])c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201031
Phase Preclinical
Structure Type MOL
InChI Key RBXGHVSDXGUFNC-UHFFFAOYSA-N
Parent Compound CHEMBL5222490
Active Moiety CHEMBL5222490
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
1.60
ALogP
5
HBA
3
HBD
101.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20ClN3O3
MW 289.76
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.72

Activity Summary

EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.51 5.51 3115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 3115.0 nM 5.51 Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cell... 35360904

Literature References

PubMed DOI Target Context # Activities
35360904 10.1021/acs.jmedchem.1c02006 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine