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Compound Detail

CHEMBL1940834

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Nc1c(Cl)cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940834
Phase Preclinical
Structure Type MOL
InChI Key XSFVGNRZQHPQEG-GOTSBHOMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
4.59
ALogP
5
HBA
5
HBD
90.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27Cl2N3O2
MW 460.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.51

Activity Summary

EC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cell... 22178551

Literature References

PubMed DOI Target Context # Activities
22178551 10.1016/j.bmcl.2011.11.072 Beta-2 adrenergic receptor 3
22178551 10.1016/j.bmcl.2011.11.072 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine