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Compound Detail

CHEMBL301039

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COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301039
Phase Preclinical
Structure Type MOL
InChI Key HTMNINCXKXABOI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
2.29
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.84
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 C16H22ClN3O2
MW 323.82
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 9.5
EC50 3 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 9.5 9.5 0.3 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.1 8.24 0.8 4
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 7.32 7.315 48.0 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 7.32 7.32 48.0 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 7.14 6.6633 72.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.3162 nM 9.5 Binding affinity towards rat histamine H3 receptor -
Serotonin 3 (5-HT3) receptor Ki = 0.8 nM 9.1 Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as r... -
Serotonin 3 (5-HT3) receptor Ki = 0.8 nM 9.1 Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxyt... 12593651
Serotonin 3 (5-HT3) receptor Ki = 41.8 nM 7.38 Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as r... -
Serotonin 3 (5-HT3) receptor Ki = 41.8 nM 7.38 Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxyt... 12593651
5-hydroxytryptamine receptor 4 Ki = 48.0 nM 7.32 Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as r... -
5-hydroxytryptamine receptor 4 Ki = 48.0 nM 7.32 Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4... 12593651
5-hydroxytryptamine receptor 4 Ki = 48.6 nM 7.31 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 EC50 = 72.44 nM 7.14 Tested for 5-hydroxytryptamine 4 binding affinity against cisapride 12540230
5-hydroxytryptamine receptor 4 EC50 = 125.89 nM 6.9 Tested for 5-hydroxytryptamine 4 binding affinity against renzapride 12540230
5-hydroxytryptamine receptor 4 EC50 = 1122.02 nM 5.95 Tested for 5-hydroxytryptamine 4 binding affinity against zacopride 12540230

Literature References

PubMed DOI Target Context # Activities
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 3
12540230 10.1021/jm020099f 5-hydroxytryptamine receptor 4 3
9599243 10.1021/jm970857f 5-hydroxytryptamine receptor 4 2
- 10.1016/0960-894X(95)00115-A Serotonin 3 (5-HT3) receptor 2
- 10.1016/0960-894X(95)00115-A 5-hydroxytryptamine receptor 4 2
- 10.1016/0960-894X(95)00115-A D(2) dopamine receptor 2
12593651 10.1021/jm020270n Serotonin 3 (5-HT3) receptor 2
12593651 10.1021/jm020270n 5-hydroxytryptamine receptor 4 2
12593651 10.1021/jm020270n D(2) dopamine receptor 2
- 10.1016/0960-894X(94)00453-M Histamine H3 receptor 1
- 10.1016/0960-894X(94)00453-M Rattus norvegicus 1
2231593 10.1021/jm00173a002 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(01)81189-6 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine