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Compound Detail

CHEMBL295155

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COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295155
Phase Preclinical
Structure Type MOL
InChI Key LBXVOPLYLDLZEV-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
2.00
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.83
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 C17H22ClN3O2
MW 335.83
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.40

Activity Summary

Ki 5 meas. best 8.05
EC50 4 meas. best 6.58
IC50 4 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.05 7.26 9.0 2
5-hydroxytryptamine receptor 3A
CHEMBL2411
 Ki 8.05 7.26 9.0 2
Unchecked
CHEMBL612545
 IC50 7.75 6.96 18.0 2
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 7.24 7.24 57.0 1
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 6.58 6.425 262.0 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 6.58 6.425 262.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 IC50 5.75 5.75 1800.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 9.0 nM 8.05 Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytr... -
Serotonin 3 (5-HT3) receptor Ki = 9.0 nM 8.05 Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as th... 15482914
Unchecked IC50 = 18.0 nM 7.75 Concentration required for inhibition of 5-hydroxytryptamine 3 receptor using [3... 15482914
5-hydroxytryptamine receptor 4 Ki = 57.0 nM 7.24 Binding affinity for 5-hydroxytryptamine 4 receptor in rat was determined by rat... 15482914
5-hydroxytryptamine receptor 4 EC50 = 262.0 nM 6.58 Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 ... -
5-hydroxytryptamine receptor 4 EC50 = 262.0 nM 6.58 Effective concentration required towards 5-hydroxytryptamine 4 receptor in guine... 15482914
5-hydroxytryptamine receptor 3A Ki = 336.0 nM 6.47 Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytr... -
Serotonin 3 (5-HT3) receptor Ki = 336.0 nM 6.47 Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as th... 15482914
5-hydroxytryptamine receptor 4 EC50 = 538.0 nM 6.27 Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 ... -
5-hydroxytryptamine receptor 4 EC50 = 538.0 nM 6.27 Effective concentration required towards 5-hydroxytryptamine 4 receptor in guine... 15482914
Unchecked IC50 = 672.0 nM 6.17 Concentration required for inhibition of 5-hydroxytryptamine 3 receptor using [3... 15482914
Serotonin 2 (5-HT2) receptor IC50 = 1800.0 nM 5.75 Concentration required for inhibition of 5-hydroxytryptamine 2 receptor using [3... 15482914
Adrenergic receptor alpha-2 IC50 = 6400.0 nM 5.19 Concentration required for inhibition of alpha-2 adrenergic receptor 15482914

Literature References

PubMed DOI Target Context # Activities
15482914 10.1016/j.bmcl.2004.09.005 Unchecked 10
15482914 10.1016/j.bmcl.2004.09.005 Serotonin 3 receptor (5HT3) 8
15482914 10.1016/j.bmcl.2004.09.005 5-hydroxytryptamine receptor 4 4
- 10.1016/S0960-894X(00)80441-2 5-hydroxytryptamine receptor 4 2
- 10.1016/S0960-894X(00)80441-2 5-hydroxytryptamine receptor 3A 2
- 10.1016/S0960-894X(00)80441-2 Rattus norvegicus 2
15482914 10.1016/j.bmcl.2004.09.005 Adrenergic receptor alpha-1 2
15482914 10.1016/j.bmcl.2004.09.005 Adrenergic receptor alpha-2 2
15482914 10.1016/j.bmcl.2004.09.005 Adrenergic receptor beta 2
15482914 10.1016/j.bmcl.2004.09.005 Serotonin 3 (5-HT3) receptor 2
15482914 10.1016/j.bmcl.2004.09.005 Serotonin 2 (5-HT2) receptor 2

Data from ChEMBL 36 via Core Engine