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Compound Detail

CHEMBL4089669

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Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089669
Phase Preclinical
Structure Type MOL
InChI Key FPWDMMCINVOLSZ-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.37
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.27
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 C24H26N4O4S
MW 466.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.41 8.41 3.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL 464.0 mL.min-1.kg-1 Homo sapiens
Cmax - - Rattus norvegicus
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 3.9 nM 8.41 Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... 28355078

Literature References

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

Data from ChEMBL 36 via Core Engine