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Compound Detail

CHEMBL271574

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CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271574
Phase Preclinical
Structure Type MOL
InChI Key FYONCJXSNAVJFY-DEOSSOPVSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.42
ALogP
4
HBA
3
HBD
69.6
PSA (Ų)
0.29
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 C26H29NO3S
MW 435.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

EC50 5 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.25 9.25 0.6 2
Beta-3 adrenergic receptor
CHEMBL4400
 EC50 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 EC50 7.96 7.96 11.0 1
Canis familiaris
CHEMBL373
 EC50 7.95 7.95 11.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.56 nM 9.25 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 0.56 nM 9.25 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
Unchecked EC50 = 11.0 nM 7.96 Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... 19366244
Canis familiaris EC50 = 11.2 nM 7.95 Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... 19366244

Literature References

PubMed DOI Target Context # Activities
19366244 10.1021/jm9000709 Canis familiaris 4
18307290 10.1021/jm701324c Beta-3 adrenergic receptor 2
18307290 10.1021/jm701324c Unchecked 2
19366244 10.1021/jm9000709 Beta-3 adrenergic receptor 2
18307290 10.1021/jm701324c Beta-1 adrenergic receptor 1
18307290 10.1021/jm701324c Beta-2 adrenergic receptor 1
18307290 10.1021/jm701324c Canis familiaris 1
18307290 10.1021/jm701324c ADMET 1
19366244 10.1021/jm9000709 Beta-1 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-2 adrenergic receptor 1
19366244 10.1021/jm9000709 Unchecked 1
19366244 10.1021/jm9000709 Serum 1

Data from ChEMBL 36 via Core Engine