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Compound Detail

CHEMBL3601200

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

Basic Information

ChEMBL ID CHEMBL3601200
Phase Preclinical
Structure Type MOL
InChI Key ITIDAHAJICCYKL-IBGZPJMESA-N
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
1.94
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O4S
MW 404.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

EC50 4 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.68 7.68 21.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 6.66 6.66 219.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 542.0 ng.hr.mL-1 Rattus norvegicus
CL 103.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Homo sapiens
Cmax 264.53 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 21.0 nM 7.68 Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO... 26125514
Beta-3 adrenergic receptor EC50 = 21.0 nM 7.68 Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... 28355078
Alpha-1A adrenergic receptor EC50 = 219.0 nM 6.66 Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells ... 26125514
Alpha-1A adrenergic receptor EC50 = 219.0 nM 6.66 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 Unchecked 3
26125514 10.1021/acs.jmedchem.5b00638 Beta-1 adrenergic receptor 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 Liver 2
28355078 10.1021/acs.jmedchem.6b01197 Rattus norvegicus 2
28355078 10.1021/acs.jmedchem.6b01197 No relevant target 2
26125514 10.1021/acs.jmedchem.5b00638 Alpha-1A adrenergic receptor 2
26125514 10.1021/acs.jmedchem.5b00638 Beta-2 adrenergic receptor 2
26125514 10.1021/acs.jmedchem.5b00638 Beta-3 adrenergic receptor 2
26125514 10.1021/acs.jmedchem.5b00638 Alpha-2B adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Alpha-2C adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Alpha-2A adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Alpha-1D adrenergic receptor 1
26125514 10.1021/acs.jmedchem.5b00638 Alpha-1B 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