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Compound Detail

CHEMBL417613

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O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417613
Phase Preclinical
Structure Type MOL
InChI Key KOKQDIGRUUTJDV-NRFANRHFSA-N
3
Targets
12
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.77
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O5S
MW 442.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

EC50 10 meas. best 8.2
IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.2 7.4933 6.3 6
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.7 7.7 20.0 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 6.75 6.75 180.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.72 6.72 190.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.68 6.0933 210.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 200.0 mL.min-1.kg-1 Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 0.4167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 6.3 nM 8.2 Agonist activity towards human Beta-3 adrenergic receptor 9871717
Beta-3 adrenergic receptor EC50 = 6.3 nM 8.2 Agonist activity against cloned human beta-3 adrenergic receptor 9871716
Beta-3 adrenergic receptor EC50 = 6.3 nM 8.2 Binding affinity towards human Beta-3 adrenergic receptor 9925722
Beta-2 adrenergic receptor EC50 = 20.0 nM 7.7 Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cell... 19581100
Beta-3 adrenergic receptor EC50 = 78.0 nM 7.11 Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cell... 19232786
Beta-3 adrenergic receptor EC50 = 78.0 nM 7.11 Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cell... 19581100
Beta-1 adrenergic receptor IC50 = 180.0 nM 6.75 Tested for binding affinity against cloned human beta-1 adrenergic receptor from... 9871716
Beta-2 adrenergic receptor IC50 = 190.0 nM 6.72 Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells ... 9871716
Beta-1 adrenergic receptor EC50 = 210.0 nM 6.68 Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cel... 19581100
Beta-3 adrenergic receptor EC50 = 730.0 nM 6.14 Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cell... 19581100
Beta-1 adrenergic receptor EC50 = 1600.0 nM 5.8 Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cel... 19232786
Beta-1 adrenergic receptor EC50 = 1600.0 nM 5.8 Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cel... 19581100

Literature References

PubMed DOI Target Context # Activities
9873496 10.1016/s0960-894x(98)00381-3 Rattus norvegicus 4
9871716 10.1016/s0960-894x(98)00169-3 Beta-3 adrenergic receptor 2
9925722 10.1021/jm980521l Beta-3 adrenergic receptor 2
19232786 10.1016/j.ejmech.2009.01.022 Beta-3 adrenergic receptor 2
19232786 10.1016/j.ejmech.2009.01.022 Beta-2 adrenergic receptor 2
19232786 10.1016/j.ejmech.2009.01.022 Beta-1 adrenergic receptor 2
19581100 10.1016/j.bmc.2009.06.031 Beta-3 adrenergic receptor 2
19581100 10.1016/j.bmc.2009.06.031 Beta-2 adrenergic receptor 2
19581100 10.1016/j.bmc.2009.06.031 Beta-1 adrenergic receptor 2
9871717 10.1016/s0960-894x(98)00170-x Beta-3 adrenergic receptor 1
9871716 10.1016/s0960-894x(98)00169-3 Beta-1 adrenergic receptor 1
9871716 10.1016/s0960-894x(98)00169-3 Beta-2 adrenergic receptor 1
19581100 10.1016/j.bmc.2009.06.031 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine