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Compound Detail

CHEMBL568060

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CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1cc(Cl)c(N)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568060
Phase Preclinical
Structure Type MOL
InChI Key HFMVPHZRVZPYOC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
4.50
ALogP
3
HBA
3
HBD
58.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20Cl2F2N2O
MW 389.27
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

EC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.19 6.19 645.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor EC50 = 645.0 nM 6.19 Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed a... 19875286

Literature References

PubMed DOI Target Context # Activities
19875286 10.1016/j.bmcl.2009.10.013 Beta-2 adrenergic receptor 2
19875286 10.1016/j.bmcl.2009.10.013 Beta-1 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine