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Compound Detail

CHEMBL3764650

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COc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764650
Phase Preclinical
Structure Type MOL
InChI Key WMPOYDYTKCFORM-UHFFFAOYSA-N
Parent Compound CHEMBL3765874
Active Moiety CHEMBL3765874
8
Targets
10
Activities
2
Assay Types
11
PK Parameters
18
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.83
ALogP
5
HBA
0
HBD
37.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34ClN3O2
MW 492.06
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.80

Activity Summary

Ki 9 meas. best 7.13
IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.13 7.13 74.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.38 6.38 419.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.26 6.26 549.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.23 6.23 588.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.07 6.07 845.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.9 5.9 1265.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.89 5.89 1280.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.55 5.55 2830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1472.17 ng.hr.mL-1 Rattus norvegicus
AUC 998.33 ng.hr.mL-1 Rattus norvegicus
AUC 1166.67 ng.hr.mL-1 Rattus norvegicus
AUC 560.83 ng.hr.mL-1 Rattus norvegicus
CL 114.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 351.19 nM Rattus norvegicus
F 67.8 % Rattus norvegicus
MRT 2.815 hr Rattus norvegicus
T1/2 3.324 hr Rattus norvegicus
T1/2 6.62 hr Rattus norvegicus
Tmax 3.567 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 74.13 nM 7.13 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 7 Ki = 74.0 nM 7.13 Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 7 Ki = 74.0 nM 7.13 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 2B Ki = 419.0 nM 6.38 Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1A Ki = 549.0 nM 6.26 Binding affinity to recombinant 5-HT1A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2C Ki = 588.0 nM 6.23 Binding affinity to recombinant 5-HT2C receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1B Ki = 845.0 nM 6.07 Binding affinity to recombinant 5-HT1B receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2A Ki = 1265.0 nM 5.9 Binding affinity to recombinant 5-HT2A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1D Ki = 1280.0 nM 5.89 Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs b... 26852005
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2830.0 nM 5.55 Inhibition of human ERG expressed in CHO-K1 cells by patch clamp method 26852005

Literature References

PubMed DOI Target Context # Activities
26852005 10.1016/j.ejmech.2016.01.043 Rattus norvegicus 12
26852005 10.1016/j.ejmech.2016.01.043 Unchecked 7
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 7 5
26852005 10.1016/j.ejmech.2016.01.043 ADMET 2
26852005 10.1016/j.ejmech.2016.01.043 Brain 2
26852005 10.1016/j.ejmech.2016.01.043 Plasma 2
26852005 10.1016/j.ejmech.2016.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 2
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 5A 1
26852005 10.1016/j.ejmech.2016.01.043 Mus musculus 1
26852005 10.1016/j.ejmech.2016.01.043 Liver microsome 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 6 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 3A 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 2C 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 2B 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 1A 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 1B 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 1D 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine