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Compound Detail

CHEMBL393471

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C[C@H](CNc1cccc(-c2ocnc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393471
Phase Preclinical
Structure Type MOL
InChI Key HJVSSDRCWQFUQC-ACJLOTCBSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.82
ALogP
6
HBA
4
HBD
107.6
PSA (Ų)
0.42
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 C21H22ClN3O4
MW 415.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.4 8.4 4.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.5 6.5 316.2 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.4 6.4 398.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.3 mL.min-1.kg-1 Canis lupus familiaris
T1/2 1.0 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 = 3.981 nM 8.4 Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-2 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 17560786

Literature References

PubMed DOI Target Context # Activities
17560786 10.1016/j.bmcl.2007.05.069 Beta-3 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Beta-2 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Beta-1 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Canis familiaris 2
17560786 10.1016/j.bmcl.2007.05.069 Unchecked 2

Data from ChEMBL 36 via Core Engine