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Compound Detail

CHEMBL28992

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COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28992
Phase Preclinical
Structure Type MOL
InChI Key FEROPKNOYKURCJ-CYBMUJFWSA-N
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.8
MW (Da)
1.75
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 C15H20ClN3O2
MW 309.80
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.66

Activity Summary

Ki 16 meas. best 9.96
EC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.96 9.7075 0.1 8
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 9.74 7.52 0.2 2
5-hydroxytryptamine receptor 3A
CHEMBL2411
 Ki 9.64 9.64 0.2 1
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 7.25 7.0467 55.9 3
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 7.11 7.11 77.0 1
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 6.88 6.5733 131.0 3
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 6.42 6.39 383.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.11 nM 9.96 Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [... -
5-hydroxytryptamine receptor 3A Ki = 0.182 nM 9.74 Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL ... -
Serotonin 3 (5-HT3) receptor Ki = 0.2 nM 9.7 Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex usin... -
Serotonin 3 (5-HT3) receptor Ki = 0.2 nM 9.7 Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as r... -
Serotonin 3 (5-HT3) receptor Ki = 0.2 nM 9.7 Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [... -
Serotonin 3 (5-HT3) receptor Ki = 0.2 nM 9.7 Binding affinity at 5-hydroxytryptamine 3 receptor in rat posterior cortex by [3... -
Serotonin 3 (5-HT3) receptor Ki = 0.2 nM 9.7 Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxyt... 12593651
5-hydroxytryptamine receptor 3A Ki = 0.23 nM 9.64 Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytr... -
Serotonin 3 (5-HT3) receptor Ki = 0.2512 nM 9.6 Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro... -
Serotonin 3 (5-HT3) receptor Ki = 0.2512 nM 9.6 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cor... 8410977
5-hydroxytryptamine receptor 4 EC50 = 55.9 nM 7.25 In vitro relaxation of carbachol pre-contracted rat oesophageal TMM. -
5-hydroxytryptamine receptor 4 EC50 = 63.1 nM 7.2 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis... -
5-hydroxytryptamine receptor 4 EC50 = 77.0 nM 7.11 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... 9046352
5-hydroxytryptamine receptor 4 Ki = 131.0 nM 6.88 Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113... -
5-hydroxytryptamine receptor 4 EC50 = 203.0 nM 6.69 Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 ... -
5-hydroxytryptamine receptor 4 Ki = 383.0 nM 6.42 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 Ki = 383.0 nM 6.42 Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as r... -
5-hydroxytryptamine receptor 4 Ki = 383.0 nM 6.42 Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4... 12593651
5-hydroxytryptamine receptor 4 Ki = 436.52 nM 6.36 Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-11... -
5-hydroxytryptamine receptor 3A Ki = 5011.87 nM 5.3 Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-z... -

Literature References

PubMed DOI Target Context # Activities
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 4
- 10.1016/S0960-894X(00)80352-2 Serotonin 3 (5-HT3) receptor 2
- 10.1016/S0960-894X(00)80352-2 5-hydroxytryptamine receptor 4 2
- 10.1016/0960-894X(96)00052-2 5-hydroxytryptamine receptor 3A 2
- 10.1016/0960-894X(96)00002-9 5-hydroxytryptamine receptor 4 2
- 10.1016/0960-894X(96)00002-9 Serotonin 3 (5-HT3) receptor 2
- 10.1016/0960-894X(95)00115-A Serotonin 3 (5-HT3) receptor 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
- 10.1016/S0960-894X(00)80392-3 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80392-3 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(00)80017-7 Serotonin 3 (5-HT3) receptor 1
- 10.1016/0960-894X(95)00115-A D(2) dopamine receptor 1
- 10.1016/0960-894X(95)00115-A 5-hydroxytryptamine receptor 4 1
- 10.1016/S0960-894X(01)80269-9 Serotonin 3 (5-HT3) receptor 1
8410977 10.1021/jm00070a008 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(00)80441-2 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80441-2 5-hydroxytryptamine receptor 3A 1
- 10.1016/S0960-894X(00)80441-2 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine