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Compound Detail

CHEMBL4856990

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CC(C)(CCc1cccc(Cl)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856990
Phase Preclinical
Structure Type MOL
InChI Key KSKPGNJBEBKKRR-UHFFFAOYSA-N
Parent Compound CHEMBL5028233
Active Moiety CHEMBL5028233
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
3.92
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26Cl2N2O3
MW 437.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

EC50 2 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.98 7.98 10.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor EC50 = 10.47 nM 7.98 Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells ass... 34273662

Literature References

PubMed DOI Target Context # Activities
34273662 10.1016/j.ejmech.2021.113697 Unchecked 3
34273662 10.1016/j.ejmech.2021.113697 Cavia porcellus 2
34273662 10.1016/j.ejmech.2021.113697 Beta-2 adrenergic receptor 2
34273662 10.1016/j.ejmech.2021.113697 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine