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Compound Detail

CHEMBL2107804

BEMESETRON
🧪 Phase II
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🧪 Phase II
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2107804
Name BEMESETRON
Phase Phase II
Structure Type MOL
InChI Key MNJNPLVXBISNSX-WDNDVIMCSA-N

Known Names

3-tropanyl-3,5-dichlorobenzoate Bemesetron MDL 72,222 MDL-72,222 MDL-72222
4
Targets
30
Activities
3
Assay Types
0
PK Parameters
20
Publications
5
Known Names

Molecular Properties

314.2
MW (Da)
3.78
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -setron
USAN Year 1991

Extended Properties

Molecular Formula C15H17Cl2NO2
MW 314.21
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.16

Activity Summary

IC50 16 meas. best 8.31
Ki 11 meas. best 8.6
Kd 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Kd 9.3 8.6 0.5 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 8.6 8.38 2.5 4
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 8.6 8.3 2.5 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 8.31 7.82 4.9 7
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 8.21 8.12 6.2 2
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Kd 7.8 7.8 15.8 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 7.66 7.425 21.9 4
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.61 7.462 24.4 5
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.1 5011.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Kd = 0.5012 nM 9.3 Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart 2342053
Serotonin 3 (5-HT3) receptor Ki = 2.5 nM 8.6 Binding affinity to 5HT3 (unknown origin) assessed as inhibition constant 28849908
5-hydroxytryptamine receptor 3A Ki = 2.5 nM 8.6 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 23403082
5-hydroxytryptamine receptor 3A Ki = 3.9 nM 8.41 Displacement of [3H]BRL43694 from human 5HT3 receptor 21726069
5-hydroxytryptamine receptor 3A Ki = 4.7 nM 8.33 Binding affinity to human 5-HT3 receptor by radioligand displacement assay 23466604
5-hydroxytryptamine receptor 3A IC50 = 4.9 nM 8.31 Binding affinity to human 5-HT3 receptor by radioligand displacement assay 23582449
Serotonin 3 (5-HT3) receptor IC50 = 6.2 nM 8.21 Inhibition of 5HT3 (unknown origin) 28849908
5-hydroxytryptamine receptor 3A Ki = 6.6 nM 8.18 Displacement of radiolabeled MDL 72222 from human 5HT3 receptor 18983139
5-hydroxytryptamine receptor 3A IC50 = 6.7 nM 8.17 Binding affinity to human 5-HT3 receptor by radioligand displacement assay 23466604
5-hydroxytryptamine receptor 3A IC50 = 6.9 nM 8.16 Displacement of [3H]BRL 43694 from human recombinant 5HT3 receptor expressed in ... 27876250
Serotonin 3 (5-HT3) receptor IC50 = 9.3 nM 8.03 Percent inhibition against 5-hydroxytryptamine 3 receptor at 1 uM 16250647
5-hydroxytryptamine receptor 3A IC50 = 9.4 nM 8.03 Displacement of radiolabeled MDL 72222 from human 5HT3 receptor 18983139
Serotonin 3 (5-HT3) receptor Ki = 10.0 nM 8.0 Binding affinity for human 5-hydroxytryptamine 3 serotonin membrane receptor usi... 16165358
5-hydroxytryptamine receptor 3A IC50 = 10.0 nM 8.0 Inhibition of human 5HT3 receptor 18588282
5-hydroxytryptamine receptor 3A IC50 = 11.0 nM 7.96 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 23403082
Serotonin 3 (5-HT3) receptor Kd = 12.59 nM 7.9 Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent r... 2342053
Serotonin 3 (5-HT3) receptor Kd = 15.85 nM 7.8 In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-indu... 1578478
Serotonin 3 (5-HT3) receptor IC50 = 21.88 nM 7.66 Compound was evaluated for the displacement of [3H]Q-ICS-205-930 from 5-HT3 reco... 1552497
Serotonin 3 (5-HT3) receptor IC50 = 21.88 nM 7.66 Compound was evaluated for the displacement of [3H]-Q-ICS 205-930 binding to 5-h... 1992112
Serotonin 3 (5-HT3) receptor Ki = 24.4 nM 7.61 Concentration that inhibits the binding of radioligand, [3H]-ICS 205930, to 5-hy... 1695682

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
2342053 10.1021/jm00168a011 Serotonin 3 (5-HT3) receptor 4
23403082 10.1016/j.bmcl.2013.01.025 5-hydroxytryptamine receptor 3A 3
11229746 10.1016/s0960-894x(00)00691-0 Serotonin 3 (5-HT3) receptor 3
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
18983139 10.1021/jm8007618 5-hydroxytryptamine receptor 3A 2
23466604 10.1016/j.ejmech.2013.01.044 5-hydroxytryptamine receptor 3A 2
19447040 10.1016/j.bmc.2009.04.029 5-hydroxytryptamine receptor 3A 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 Vero C1008 2
28849908 10.1021/acschembio.7b00481 Serotonin 3 (5-HT3) receptor 2
1732548 10.1021/jm00080a016 Serotonin 3 (5-HT3) receptor 2
2258903 10.1021/jm00174a013 Serotonin 3 (5-HT3) receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2342053 10.1021/jm00168a011 Serotonin 3 receptor (5HT3) 1
- 10.1016/S0960-894X(01)81073-8 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(01)81073-8 Rattus norvegicus 1
1548679 10.1021/jm00083a015 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine