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Compound Detail

CHEMBL3763779

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

Basic Information

ChEMBL ID CHEMBL3763779
Phase Preclinical
Structure Type MOL
InChI Key XKAQRWFXAWNZKI-UHFFFAOYSA-N
Parent Compound CHEMBL3765873
Active Moiety CHEMBL3765873
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
5.44
ALogP
5
HBA
0
HBD
37.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN3O2
MW 478.04
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

Ki 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.52 7.52 30.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.03 7.03 93.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.91 6.91 122.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.35 6.35 451.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.33 6.33 462.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.93 5.93 1174.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.43 5.43 3744.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 5A Ki = 5.0 nM 8.3 Binding affinity to recombinant 5-HT5 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 7 Ki = 30.2 nM 7.52 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 7 Ki = 30.0 nM 7.52 Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 7 Ki = 30.0 nM 7.52 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 2B Ki = 93.0 nM 7.03 Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1A Ki = 122.0 nM 6.91 Binding affinity to recombinant 5-HT1A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2A Ki = 451.0 nM 6.35 Binding affinity to recombinant 5-HT2A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1D Ki = 462.0 nM 6.33 Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2C Ki = 1174.0 nM 5.93 Binding affinity to recombinant 5-HT2C receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1B Ki = 3744.0 nM 5.43 Binding affinity to recombinant 5-HT1B receptor (unknown origin) after 1.5 hrs b... 26852005

Literature References

PubMed DOI Target Context # Activities
26852005 10.1016/j.ejmech.2016.01.043 Unchecked 7
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 7 3
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 2A 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 1B 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 2B 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 3A 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 5A 1
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine