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Compound Detail

CHEMBL4067502

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Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067502
Phase Preclinical
Structure Type MOL
InChI Key QCXSPIQLVJHNHV-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
19
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
2.87
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.36
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 C22H28N4O4S
MW 444.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 312.0 ng.hr.mL-1 Rattus norvegicus
CL 52.0 mL.min-1.kg-1 Rattus norvegicus
CL 57.0 mL.min-1.kg-1 Homo sapiens
Cmax 267.68 nM Rattus norvegicus
T1/2 3.01 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 18.0 nM 7.75 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 7
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 Beta-3 adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Alpha-1A adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Alpha-1B adrenergic receptor 1
28355078 10.1021/acs.jmedchem.6b01197 Alpha-1D adrenergic receptor 1
28355078 10.1021/acs.jmedchem.6b01197 Unchecked 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 2C8 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 2C9 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 2D6 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 3A4 1
28355078 10.1021/acs.jmedchem.6b01197 Adrenoceptor beta 3 1
28355078 10.1021/acs.jmedchem.6b01197 ADMET 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 2C19 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 2B6 1
28355078 10.1021/acs.jmedchem.6b01197 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine