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Compound Detail

CHEMBL82663

SIBENADET
🧪 Phase II
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🧪 Phase II
O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82663
Name SIBENADET
Phase Phase II
Structure Type MOL
InChI Key DBCKRBGYGMVSTI-UHFFFAOYSA-N

Known Names

Sibenadet
5
Targets
9
Activities
3
Assay Types
4
PK Parameters
20
Publications
1
Known Names

Molecular Properties

464.6
MW (Da)
2.90
ALogP
8
HBA
3
HBD
108.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 2002

Extended Properties

Molecular Formula C22H28N2O5S2
MW 464.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

EC50 4 meas. best 9.2
IC50 3 meas. best 7.42
Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.2 9.2 0.6 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.7 8.525 2.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.4 8.4 4.0 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 7.42 7.42 38.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.0 7.0 100.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 5.41 5.41 3922.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.5 uL.min-1.(10^6cells)-1 Homo sapiens
CL 91.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 111.0 mL.min-1.g-1 Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.631 nM 9.2 Agonist activity at human adrenergic beta2 receptor expressed in H292 cells asse... 21723724
Beta-2 adrenergic receptor EC50 = 0.631 nM 9.2 Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as... 22079756
D(2) dopamine receptor EC50 = 1.995 nM 8.7 Agonist activity at human recombinant dopamine D2S receptor expressed in HEK cel... 24900851
Beta-2 adrenergic receptor Ki = 4.0 nM 8.4 Binding affinity to human beta2-adrenoceptor by radioligand binding assay 22932315
D(2) dopamine receptor EC50 = 4.5 nM 8.35 Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed a... 22932315
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 38.0 nM 7.42 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
D(2) dopamine receptor IC50 = 100.0 nM 7.0 Binding affinity to dopamine 2 receptor 21723724
Beta-1 adrenergic receptor Ki = 3922.0 nM 5.41 Binding affinity to human beta1-adrenoceptor by radioligand binding assay 22932315
Unchecked IC50 = 18000.0 nM 4.75 In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... 12773045

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 6
12852752 10.1021/jm020886c No relevant target 4
12852752 10.1021/jm020886c Beta-2 adrenergic receptor 3
22932315 10.1016/j.bmcl.2012.07.096 D(2) dopamine receptor 2
24900851 10.1021/ml4005232 Beta-2 adrenergic receptor 2
21723724 10.1016/j.bmcl.2011.05.097 Beta-1 adrenergic receptor 2
21723724 10.1016/j.bmcl.2011.05.097 Unchecked 2
21723724 10.1016/j.bmcl.2011.05.097 Beta-2 adrenergic receptor 2
22079756 10.1016/j.bmcl.2011.10.049 Beta-2 adrenergic receptor 2
21723724 10.1016/j.bmcl.2011.05.097 Cavia porcellus 1
22932315 10.1016/j.bmcl.2012.07.096 Beta-2 adrenergic receptor 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1
22079756 10.1016/j.bmcl.2011.10.049 Unchecked 1
22079756 10.1016/j.bmcl.2011.10.049 Beta-1 adrenergic receptor 1
22079756 10.1016/j.bmcl.2011.10.049 No relevant target 1
22079756 10.1016/j.bmcl.2011.10.049 Rattus norvegicus 1
12773045 10.1021/jm0204542 3',5'-cyclic-AMP phosphodiesterase 4A 1
21723724 10.1016/j.bmcl.2011.05.097 No relevant target 1
21723724 10.1016/j.bmcl.2011.05.097 Rattus norvegicus 1
21723724 10.1016/j.bmcl.2011.05.097 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine