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Compound Detail

CHEMBL177031

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O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177031
Phase Preclinical
Structure Type MOL
InChI Key FGNDDXTVXSKQJK-UHFFFAOYSA-N
7
Targets
23
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
3.77
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClN3O
MW 397.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

Ki 20 meas. best 8.4
IC50 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.4 7.6933 4.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.42 6.7867 38.0 3
D(2) dopamine receptor
CHEMBL3998
 Ki 6.92 6.4667 120.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.7 6.3 200.0 2
Unchecked
CHEMBL612545
 Ki 6.39 5.8017 410.0 6
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.19 5.92 650.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.68 5.67 2110.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.71 4.64 19700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 4.0 nM 8.4 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc... 9083484
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc... 9083484
5-hydroxytryptamine receptor 1A IC50 = 38.0 nM 7.42 Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy... 9083484
5-hydroxytryptamine receptor 1A IC50 = 75.0 nM 7.12 Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy... 9083484
D(2) dopamine receptor Ki = 120.0 nM 6.92 Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum 9083484
Sigma non-opioid intracellular receptor 1 Ki = 200.0 nM 6.7 Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus 9083484
5-hydroxytryptamine receptor 1A Ki = 210.0 nM 6.68 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc... 9083484
Unchecked Ki = 410.0 nM 6.39 Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal... 9083484
Unchecked Ki = 450.0 nM 6.35 Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal... 9083484
D(2) dopamine receptor Ki = 480.0 nM 6.32 Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum 9083484
5-hydroxytryptamine receptor 2C Ki = 650.0 nM 6.19 Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig ... 9083484
D(2) dopamine receptor Ki = 700.0 nM 6.16 Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum 9083484
Unchecked Ki = 1000.0 nM 6.0 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine... 9083484
Sigma non-opioid intracellular receptor 1 Ki = 1250.0 nM 5.9 Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus 9083484
5-hydroxytryptamine receptor 1A IC50 = 1500.0 nM 5.82 Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy... 9083484
D(3) dopamine receptor Ki = 2110.0 nM 5.68 Inhibition of [3H]spiperone binding to Dopamine receptor D3 in bovine cortex 9083484
D(3) dopamine receptor Ki = 2200.0 nM 5.66 Inhibition of [3H]spiperone binding to Dopamine receptor D3 in bovine cortex 9083484
5-hydroxytryptamine receptor 2C Ki = 2230.0 nM 5.65 Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig ... 9083484
Unchecked Ki = 2700.0 nM 5.57 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine... 9083484
Unchecked Ki = 3800.0 nM 5.42 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine... 9083484

Literature References

PubMed DOI Target Context # Activities
9083484 10.1021/jm950759z Unchecked 8
9083484 10.1021/jm950759z 5-hydroxytryptamine receptor 1A 7
9083484 10.1021/jm950759z D(2) dopamine receptor 4
9083484 10.1021/jm950759z 5-hydroxytryptamine receptor 2C 2
9083484 10.1021/jm950759z D(1A) dopamine receptor 2
9083484 10.1021/jm950759z D(3) dopamine receptor 2
9083484 10.1021/jm950759z Sigma non-opioid intracellular receptor 1 2
9083484 10.1021/jm950759z Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine