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Compound Detail

CHEMBL146144

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OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146144
Phase Preclinical
Structure Type MOL
InChI Key XKIGTQXAOLOQJD-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
3.99
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.01

Activity Summary

Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.4 9.4 0.4 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.23 9.23 0.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.64 6.64 230.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.92 5.92 1200.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.89 5.89 1300.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.77 5.77 1700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3.0 ng.hr.mL-1 -
Cmax 6.222 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.4 nM 9.4 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2A Ki = 0.59 nM 9.23 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2C Ki = 230.0 nM 6.64 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1200.0 nM 5.92 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1200.0 nM 5.92 Inhibition of human ERG channel 19534531
Adrenergic receptor alpha-1 Ki = 1300.0 nM 5.89 Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece... 11784153
D(2) dopamine receptor Ki = 1700.0 nM 5.77 Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re... 11784153

Literature References

PubMed DOI Target Context # Activities
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2A 2
11784153 10.1021/jm011030v ADMET 2
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2C 1
11784153 10.1021/jm011030v D(2) dopamine receptor 1
11784153 10.1021/jm011030v Adrenergic receptor alpha-1 1
11784153 10.1021/jm011030v Voltage-gated inwardly rectifying potassium channel KCNH2 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine