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Compound Detail

CHEMBL446806

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CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446806
Phase Preclinical
Structure Type MOL
InChI Key BOOVWZSHSWNDCQ-LPCSYZHESA-N
Parent Compound CHEMBL1186040
Active Moiety CHEMBL1186040
6
Targets
9
Activities
1
Assay Types
18
PK Parameters
10
Publications
0
Known Names

Molecular Properties

552.7
MW (Da)
3.60
ALogP
8
HBA
4
HBD
143.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38Cl2N4O5S
MW 625.62
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.38

Activity Summary

EC50 9 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 10.54 10.52 0.0 2
Canis familiaris
CHEMBL373
 EC50 8.92 8.92 1.2 1
Beta-3 adrenergic receptor
CHEMBL4400
 EC50 8.92 8.91 1.2 2
Unchecked
CHEMBL612545
 EC50 8.4 8.38 4.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.85 6.85 140.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.54 6.54 290.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - ng.hr.mL-1 Macaca mulatta
AUC 6.3 ng.hr.mL-1 Rattus norvegicus
AUC 26.7 ng.hr.mL-1 Canis lupus familiaris
CL 36.4 mL.min-1.kg-1 Rattus norvegicus
CL - - Homo sapiens
CL 3.5 mL.min-1.kg-1 Macaca mulatta
CL - - Canis lupus familiaris
CL 10.3 mL.min-1.kg-1 Rattus norvegicus
CL 34.9 mL.min-1.kg-1 Canis lupus familiaris
CL 52.0 mL.min-1.kg-1 Macaca mulatta
Cmax - nM Macaca mulatta
Cmax 5.971 nM Rattus norvegicus
Cmax 4.523 nM Canis lupus familiaris
F 5.0 % Rattus norvegicus
F 54.0 % Canis lupus familiaris
F - % Macaca mulatta
T1/2 1.7 hr Rattus norvegicus
T1/2 6.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.029 nM 10.54 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-3 adrenergic receptor EC50 = 0.03162 nM 10.5 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-3 adrenergic receptor EC50 = 1.2 nM 8.92 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 19366244
Canis familiaris EC50 = 1.2 nM 8.92 Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... 19366244
Beta-3 adrenergic receptor EC50 = 1.259 nM 8.9 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 19366244
Unchecked EC50 = 3.981 nM 8.4 Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... 19366244
Unchecked EC50 = 4.4 nM 8.36 Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... 19366244
Beta-1 adrenergic receptor EC50 = 140.0 nM 6.85 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 19366244
Beta-2 adrenergic receptor EC50 = 290.0 nM 6.54 Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... 19366244

Literature References

PubMed DOI Target Context # Activities
19366244 10.1021/jm9000709 Canis familiaris 8
19366244 10.1021/jm9000709 Rhesus monkey 5
19366244 10.1021/jm9000709 Rattus norvegicus 5
19366244 10.1021/jm9000709 Beta-3 adrenergic receptor 4
19366244 10.1021/jm9000709 Liver microsomes 2
19366244 10.1021/jm9000709 ADMET 2
19366244 10.1021/jm9000709 Unchecked 2
19366244 10.1021/jm9000709 Beta-2 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-1 adrenergic receptor 1
19366244 10.1021/jm9000709 Serum 1

Data from ChEMBL 36 via Core Engine