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Compound Detail

CHEMBL488224

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O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488224
Phase Preclinical
Structure Type MOL
InChI Key WHYGWEJJAHPBQA-SANMLTNESA-N
5
Targets
12
Activities
1
Assay Types
14
PK Parameters
14
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.02
ALogP
5
HBA
3
HBD
91.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O4
MW 460.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.30

Activity Summary

EC50 12 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.6 9.5933 0.3 3
Beta-3 adrenergic receptor
CHEMBL4400
 EC50 8.9 8.8933 1.3 3
Canis familiaris
CHEMBL373
 EC50 8.4 8.4 4.0 2
Unchecked
CHEMBL612545
 EC50 8.3 8.075 5.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.32 6.32 480.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 245.1 ng.hr.mL-1 Rattus norvegicus
AUC 153.3 ng.hr.mL-1 Macaca mulatta
AUC 58.1 ng.hr.mL-1 Canis lupus familiaris
CL 15.8 mL.min-1.kg-1 Rattus norvegicus
CL 47.7 mL.min-1.kg-1 Canis lupus familiaris
CL 3.4 mL.min-1.kg-1 Macaca mulatta
Cmax 157.2 nM Rattus norvegicus
Cmax 24.75 nM Canis lupus familiaris
Cmax 40.38 nM Macaca mulatta
F 82.5 % Rattus norvegicus
F 60.0 % Canis lupus familiaris
F 10.7 % Macaca mulatta
T1/2 3.3 hr Rattus norvegicus
T1/2 10.3 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.2512 nM 9.6 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-3 adrenergic receptor EC50 = 0.26 nM 9.59 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954
Beta-3 adrenergic receptor EC50 = 0.26 nM 9.59 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-3 adrenergic receptor EC50 = 1.259 nM 8.9 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 19366244
Beta-3 adrenergic receptor EC50 = 1.3 nM 8.89 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 18553954
Beta-3 adrenergic receptor EC50 = 1.3 nM 8.89 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 19366244
Canis familiaris EC50 = 4.0 nM 8.4 Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... 18553954
Canis familiaris EC50 = 4.0 nM 8.4 Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... 19366244
Unchecked EC50 = 5.012 nM 8.3 Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... 19366244
Unchecked EC50 = 14.1 nM 7.85 Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... 19366244
Beta-1 adrenergic receptor EC50 = 480.0 nM 6.32 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 18553954
Beta-1 adrenergic receptor EC50 = 480.0 nM 6.32 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 19366244

Literature References

PubMed DOI Target Context # Activities
18553954 10.1021/jm8000345 Canis familiaris 7
18553954 10.1021/jm8000345 Rattus norvegicus 5
18553954 10.1021/jm8000345 Rhesus monkey 5
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 4
19366244 10.1021/jm9000709 Canis familiaris 4
19366244 10.1021/jm9000709 Beta-3 adrenergic receptor 4
18553954 10.1021/jm8000345 Unchecked 2
19366244 10.1021/jm9000709 Unchecked 2
18553954 10.1021/jm8000345 Beta-1 adrenergic receptor 1
18553954 10.1021/jm8000345 Beta-2 adrenergic receptor 1
18553954 10.1021/jm8000345 Serum 1
19366244 10.1021/jm9000709 Beta-1 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-2 adrenergic receptor 1
19366244 10.1021/jm9000709 Serum 1

Data from ChEMBL 36 via Core Engine