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Compound Detail

CHEMBL41769

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COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41769
Phase Preclinical
Structure Type MOL
InChI Key HBNLYLTXNASDDE-AWEZNQCLSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

310.8
MW (Da)
2.18
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19ClN2O3
MW 310.78
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.01

Activity Summary

Ki 4 meas. best 8.44
EC50 2 meas. best 6.96
IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.44 8.44 3.6 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 IC50 7.52 7.52 30.0 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 6.96 6.96 110.0 2
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 6.31 6.31 488.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 3.6 nM 8.44 Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in r... -
Serotonin 3 (5-HT3) receptor Ki = 3.6 nM 8.44 Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [... -
5-hydroxytryptamine receptor 4 IC50 = 30.0 nM 7.52 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50%... 9046352
5-hydroxytryptamine receptor 4 IC50 = 30.0 nM 7.52 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentratio... -
5-hydroxytryptamine receptor 4 EC50 = 110.0 nM 6.96 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... 9046352
5-hydroxytryptamine receptor 4 EC50 = 110.0 nM 6.96 5-hydroxytryptamine 4 receptor agonist activity as increased response to electri... -
5-hydroxytryptamine receptor 4 Ki = 488.0 nM 6.31 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 Ki = 488.0 nM 6.31 Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as r... -

Literature References

PubMed DOI Target Context # Activities
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 4
- 10.1016/S0960-894X(01)80508-4 5-hydroxytryptamine receptor 4 4
- 10.1016/S0960-894X(01)80508-4 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(00)80017-7 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine