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Compound Detail

CHEMBL34291

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COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34291
Phase Preclinical
Structure Type MOL
InChI Key GAYSOZKZPOVDSB-HZMBPMFUSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
2.14
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22ClN3O2
MW 323.82
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.64

Activity Summary

Ki 7 meas. best 8.28
EC50 5 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 8.28 7.98 5.2 2
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 7.78 7.555 16.5 4
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 7.7 7.7 19.9 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.82 6.82 152.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 6.82 6.82 152.0 3
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 6.82 6.82 152.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 5.2 nM 8.28 Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum 16451077
5-hydroxytryptamine receptor 4 EC50 = 16.5 nM 7.78 Agonism at 5HT4 receptor in rat tunica muscularis mucosa 16451077
5-hydroxytryptamine receptor 4 EC50 = 19.95 nM 7.7 Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae -
5-hydroxytryptamine receptor 4 Ki = 21.0 nM 7.68 Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4... 12593651
5-hydroxytryptamine receptor 4 EC50 = 23.0 nM 7.64 Compound was tested for agonist activity at the 5-hydroxytryptamine 4 receptor i... 15149647
5-hydroxytryptamine receptor 4 EC50 = 23.7 nM 7.62 Efficient 5-hydroxytryptamine 4 agonist in the rat tunica muscularis mucosae 12540230
5-hydroxytryptamine receptor 4 EC50 = 66.0 nM 7.18 Tested for agonist activity at the 5-hydroxytryptamine 4 receptor in the rat tun... 15149647
5-hydroxytryptamine receptor 3A Ki = 152.0 nM 6.82 Compound was tested for 5-hydroxytryptamine 3 receptor binding affinity 12540230
Serotonin 3 (5-HT3) receptor Ki = 152.0 nM 6.82 Compound was evaluated for 5-hydroxytryptamine 3 receptor binding 15149647
Serotonin 3 (5-HT3) receptor Ki = 152.0 nM 6.82 Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxyt... 12593651
Serotonin 3 (5-HT3) receptor Ki = 152.0 nM 6.82 Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor 1573641
Serotonin 3 (5-HT3) receptor Ki = 152.0 nM 6.82 Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat 16451077

Literature References

PubMed DOI Target Context # Activities
16451077 10.1021/jm0509501 Salmonella typhi 5
16451077 10.1021/jm0509501 Serotonin 3 receptor (5HT3) 3
16451077 10.1021/jm0509501 5-hydroxytryptamine receptor 4 2
15149647 10.1016/j.bmcl.2004.04.021 5-hydroxytryptamine receptor 4 2
16451077 10.1021/jm0509501 Canis familiaris 2
- 10.1016/S0960-894X(01)80413-3 5-hydroxytryptamine receptor 4 2
15149647 10.1016/j.bmcl.2004.04.021 Adrenergic receptor alpha-2 1
1573641 10.1021/jm00086a019 Serotonin 1 (5-HT1) receptor 1
1573641 10.1021/jm00086a019 Unchecked 1
1573641 10.1021/jm00086a019 5-hydroxytryptamine receptor 4 1
12593651 10.1021/jm020270n D(2) dopamine receptor 1
12593651 10.1021/jm020270n 5-hydroxytryptamine receptor 4 1
12593651 10.1021/jm020270n Serotonin 3 (5-HT3) receptor 1
15149647 10.1016/j.bmcl.2004.04.021 Adrenergic receptor beta 1
15149647 10.1016/j.bmcl.2004.04.021 D(2) dopamine receptor 1
15149647 10.1016/j.bmcl.2004.04.021 D(1A) dopamine receptor 1
15149647 10.1016/j.bmcl.2004.04.021 Serotonin 2 (5-HT2) receptor 1
15149647 10.1016/j.bmcl.2004.04.021 Serotonin 1 (5-HT1) receptor 1
15149647 10.1016/j.bmcl.2004.04.021 Serotonin 3 (5-HT3) receptor 1
12540230 10.1021/jm020099f 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine