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Compound Detail

CHEMBL3085015

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COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085015
Phase Preclinical
Structure Type MOL
InChI Key NXFATKJPSQMNCO-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.9
MW (Da)
2.25
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.82
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 C18H24ClN3O2
MW 349.86
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.23

Activity Summary

Ki 3 meas. best 7.59
EC50 2 meas. best 7.13
IC50 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.46 8.21 3.5 2
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.59 7.215 25.4 2
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 7.29 7.29 51.0 1
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 7.13 6.695 73.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.5 nM 8.46 Concentration required for inhibition of 5-hydroxytryptamine 3 receptor using [3... 15482914
Unchecked IC50 = 11.0 nM 7.96 Concentration required for inhibition of 5-hydroxytryptamine 3 receptor using [3... 15482914
Serotonin 3 (5-HT3) receptor Ki = 25.4 nM 7.59 Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as th... 15482914
5-hydroxytryptamine receptor 4 Ki = 51.0 nM 7.29 Binding affinity for 5-hydroxytryptamine 4 receptor in rat was determined by rat... 15482914
5-hydroxytryptamine receptor 4 EC50 = 73.6 nM 7.13 Effective concentration required towards 5-hydroxytryptamine 4 receptor in guine... 15482914
Serotonin 3 (5-HT3) receptor Ki = 143.7 nM 6.84 Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as th... 15482914
5-hydroxytryptamine receptor 4 EC50 = 545.0 nM 6.26 Effective concentration required towards 5-hydroxytryptamine 4 receptor in guine... 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) 9
15482914 10.1016/j.bmcl.2004.09.005 5-hydroxytryptamine receptor 4 4
15482914 10.1016/j.bmcl.2004.09.005 Oryctolagus cuniculus 3
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 2 (5-HT2) receptor 2
15482914 10.1016/j.bmcl.2004.09.005 Serotonin 3 (5-HT3) receptor 2

Data from ChEMBL 36 via Core Engine