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Compound Detail

CHEMBL3601305

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CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601305
Phase Preclinical
Structure Type MOL
InChI Key RBSXDYUYROTACT-FQEVSTJZSA-N
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
2.76
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.37
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 C21H28N4O4S
MW 432.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

EC50 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.89 7.89 13.0 2
Unchecked
CHEMBL612545
 EC50 7.82 7.82 15.0 1
Beta-3 adrenergic receptor
CHEMBL4031
 EC50 6.27 6.27 535.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 200.0 ng.hr.mL-1 Rattus norvegicus
CL 211.0 mL.min-1.kg-1 Rattus norvegicus
CL 193.0 mL.min-1.kg-1 Homo sapiens
Cmax 104.5 nM Rattus norvegicus
T1/2 1.62 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 13.0 nM 7.89 Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO... 26125514
Beta-3 adrenergic receptor EC50 = 13.0 nM 7.89 Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... 28355078
Unchecked EC50 = 15.0 nM 7.82 Agonist activity at marmoset beta3-adrenergic receptor 26125514
Beta-3 adrenergic receptor EC50 = 535.0 nM 6.27 Agonist activity at rat beta3-adrenergic receptor 26125514

Literature References

PubMed DOI Target Context # Activities
26125514 10.1021/acs.jmedchem.5b00638 Beta-3 adrenergic receptor 4
26125514 10.1021/acs.jmedchem.5b00638 Unchecked 4
26125514 10.1021/acs.jmedchem.5b00638 Rattus norvegicus 4
28355078 10.1021/acs.jmedchem.6b01197 Rattus norvegicus 3
26125514 10.1021/acs.jmedchem.5b00638 Alpha-1A adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 No relevant target 2
28355078 10.1021/acs.jmedchem.6b01197 Beta-1 adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Beta-2 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
28355078 10.1021/acs.jmedchem.6b01197 ADMET 1
28355078 10.1021/acs.jmedchem.6b01197 Unchecked 1

Data from ChEMBL 36 via Core Engine