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Compound Detail

CHEMBL287045

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CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287045
Phase Preclinical
Structure Type MOL
InChI Key FFNWMBDISAYHDC-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
2.43
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21ClN2O3
MW 300.79
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.08

Activity Summary

Ki 6 meas. best 8.28
IC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 8.28 8.2667 5.3 3
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 8.2 8.2 6.3 1
Cavia porcellus
CHEMBL369
 IC50 7.11 7.11 77.0 1
5-hydroxytryptamine receptor 4
CHEMBL5017
 IC50 7.11 6.94 77.0 3
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.9 6.9 125.9 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 5.3 nM 8.28 Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as r... -
5-hydroxytryptamine receptor 4 Ki = 5.5 nM 8.26 Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by ... 9171886
5-hydroxytryptamine receptor 4 Ki = 5.5 nM 8.26 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 Ki = 6.31 nM 8.2 Binding affinity at 5HT4 receptor 19261477
Cavia porcellus IC50 = 77.0 nM 7.11 Antagonist activity was calculated as the concentration which produced a 50% red... 9171886
5-hydroxytryptamine receptor 4 IC50 = 77.0 nM 7.11 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50%... 9046352
5-hydroxytryptamine receptor 4 IC50 = 77.0 nM 7.11 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentratio... -
5-hydroxytryptamine receptor 3A Ki = 125.89 nM 6.9 Binding affinity at 5HT3 receptor 19261477
Serotonin 3 (5-HT3) receptor Ki = 205.0 nM 6.69 Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in r... -
5-hydroxytryptamine receptor 4 IC50 = 251.19 nM 6.6 Inhibition of 5-HT-evoked 5-HT4 receptor-mediated contractions in the guinea pig... 8258837

Literature References

PubMed DOI Target Context # Activities
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 3
- 10.1016/S0960-894X(01)80508-4 5-hydroxytryptamine receptor 4 3
9171886 10.1021/jm960853v Cavia porcellus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/S0960-894X(01)80413-3 5-hydroxytryptamine receptor 4 1
9171886 10.1021/jm960853v 5-hydroxytryptamine receptor 4 1
12540230 10.1021/jm020099f 5-hydroxytryptamine receptor 4 1
- 10.1016/S0960-894X(00)80170-5 5-hydroxytryptamine receptor 4 1
- 10.1016/S0960-894X(01)80508-4 Serotonin 3 (5-HT3) receptor 1
8258837 10.1021/jm00077a018 5-hydroxytryptamine receptor 4 1
19261477 10.1016/j.bmc.2008.11.045 5-hydroxytryptamine receptor 3A 1
19261477 10.1016/j.bmc.2008.11.045 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine