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Compound Detail

CHEMBL11265

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COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11265
Phase Preclinical
Structure Type MOL
InChI Key XVCOCVUIJOUBOY-UHFFFAOYSA-N
9
Targets
21
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
3.95
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O4
MW 440.58
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.02

Activity Summary

IC50 21 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.17 7.36 6.7 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.97 7.97 10.7 1
Unchecked
CHEMBL612545
 IC50 6.05 5.3633 886.0 3
D(2) dopamine receptor
CHEMBL217
 IC50 5.96 5.96 1096.5 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 5.89 5.2733 1300.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 5.42 5.3 3801.9 2
Serotonin 3 receptor (5HT3)
CHEMBL2111333
 IC50 4.97 4.8 10600.0 3
D(2) dopamine receptor
CHEMBL3998
 IC50 4.95 4.915 11300.0 2
D(1A) dopamine receptor
CHEMBL2967
 IC50 4.65 4.64 22400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 6.72 nM 8.17 Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes... 8863806
5-hydroxytryptamine receptor 1A IC50 = 10.6 nM 7.97 Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes... 8863806
5-hydroxytryptamine receptor 1A IC50 = 10.72 nM 7.97 Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]... -
Unchecked IC50 = 886.0 nM 6.05 Binding affinity to 5-hydroxytryptamine 2 receptor using calf frontal cortex, [3... 8863806
D(2) dopamine receptor IC50 = 1096.48 nM 5.96 Compound was evaluated for the binding affinity towards Dopamine receptor D2 by ... -
5-hydroxytryptamine receptor 1A IC50 = 1150.0 nM 5.94 Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes... 8863806
5-hydroxytryptamine receptor 1B IC50 = 1300.0 nM 5.89 Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus... 8863806
5-hydroxytryptamine receptor 1B IC50 = 3800.0 nM 5.42 Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus... 8863806
5-hydroxytryptamine receptor 1B IC50 = 3801.89 nM 5.42 Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]... -
5-hydroxytryptamine receptor 1B IC50 = 6606.93 nM 5.18 Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 1B r... -
Unchecked IC50 = 6610.0 nM 5.18 Binding affinity to 5-hydroxytryptamine 2 receptor using calf frontal cortex, [3... 8863806
Serotonin 3 receptor (5HT3) IC50 = 10600.0 nM 4.97 Displacement of [3H]-BRC 36694 from 5-hydroxytryptamine 3 receptor in NG108-15 c... 8863806
D(2) dopamine receptor IC50 = 11300.0 nM 4.95 Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleu... 8863806
Serotonin 3 receptor (5HT3) IC50 = 12100.0 nM 4.92 Displacement of [3H]-BRC 36694 from 5-hydroxytryptamine 3 receptor in NG108-15 c... 8863806
D(2) dopamine receptor IC50 = 13100.0 nM 4.88 Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleu... 8863806
Unchecked IC50 = 13900.0 nM 4.86 Binding affinity to 5-hydroxytryptamine 2 receptor using calf frontal cortex, [3... 8863806
D(1A) dopamine receptor IC50 = 22400.0 nM 4.65 Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum 8863806
D(1A) dopamine receptor IC50 = 23300.0 nM 4.63 Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum 8863806
Serotonin 3 receptor (5HT3) IC50 = 30700.0 nM 4.51 Displacement of [3H]-BRC 36694 from 5-hydroxytryptamine 3 receptor in NG108-15 c... 8863806
5-hydroxytryptamine receptor 1B IC50 = 31100.0 nM 4.51 Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus... 8863806

Literature References

PubMed DOI Target Context # Activities
8863806 10.1021/jm950861w Rattus norvegicus 15
8863806 10.1021/jm950861w 5-hydroxytryptamine receptor 1A 3
8863806 10.1021/jm950861w 5-hydroxytryptamine receptor 1B 3
8863806 10.1021/jm950861w Unchecked 3
8863806 10.1021/jm950861w Serotonin 3 receptor (5HT3) 3
8863806 10.1021/jm950861w D(1A) dopamine receptor 2
8863806 10.1021/jm950861w D(2) dopamine receptor 2
- 10.1016/0960-894X(96)00174-6 5-hydroxytryptamine receptor 1B 2
- 10.1016/0960-894X(96)00174-6 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(96)00174-6 5-hydroxytryptamine receptor 2C 1
- 10.1016/0960-894X(96)00174-6 D(1A) dopamine receptor 1
- 10.1016/0960-894X(96)00174-6 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine