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Compound Detail

CHEMBL3601204

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CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601204
Phase Preclinical
Structure Type MOL
InChI Key MBJXNRMFNNYLBI-FQEVSTJZSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.20
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.38
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 C20H26N4O4S
MW 418.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.24

Activity Summary

EC50 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.85 7.85 14.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 6.07 6.07 857.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 113.0 mL.min-1.kg-1 Rattus norvegicus
CL 42.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 14.0 nM 7.85 Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO... 26125514
Beta-3 adrenergic receptor EC50 = 14.0 nM 7.85 Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... 28355078
Alpha-1A adrenergic receptor EC50 = 857.0 nM 6.07 Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells ... 26125514
Alpha-1A adrenergic receptor EC50 = 857.0 nM 6.07 Agonist activity at recombinant human alpha1A adrenergic receptor expressed in H... 28355078

Literature References

PubMed DOI Target Context # Activities
26125514 10.1021/acs.jmedchem.5b00638 Rattus norvegicus 4
26125514 10.1021/acs.jmedchem.5b00638 Beta-3 adrenergic receptor 2
26125514 10.1021/acs.jmedchem.5b00638 Alpha-1A adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Liver 2
28355078 10.1021/acs.jmedchem.6b01197 Alpha-1A adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Beta-3 adrenergic receptor 2
26125514 10.1021/acs.jmedchem.5b00638 Beta-1 adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Beta-2 adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Unchecked 1
28355078 10.1021/acs.jmedchem.6b01197 Unchecked 1

Data from ChEMBL 36 via Core Engine