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Compound Detail

CHEMBL3764133

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Cl.O=C(CCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764133
Phase Preclinical
Structure Type MOL
InChI Key HOTMQGRIKYVWCR-UHFFFAOYSA-N
Parent Compound CHEMBL3765875
Active Moiety CHEMBL3765875
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
5.13
ALogP
5
HBA
1
HBD
48.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN3O2
MW 464.01
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

Ki 10 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.66 7.66 22.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.08 7.08 83.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.07 7.0667 86.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.59 6.59 257.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.47 6.47 337.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.06 6.06 879.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.85 5.85 1404.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.82 5.82 1519.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 22.0 nM 7.66 Binding affinity to recombinant 5-HT1A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2B Ki = 83.0 nM 7.08 Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 7 Ki = 86.0 nM 7.07 Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 7 Ki = 86.0 nM 7.07 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 7 Ki = 87.1 nM 7.06 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 2A Ki = 257.0 nM 6.59 Binding affinity to recombinant 5-HT2A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 5A Ki = 337.0 nM 6.47 Binding affinity to recombinant 5-HT5 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 6 Ki = 879.0 nM 6.06 Binding affinity to recombinant 5-HT6 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 1D Ki = 1404.0 nM 5.85 Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 2C Ki = 1519.0 nM 5.82 Binding affinity to recombinant 5-HT2C 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 6 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 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 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

Data from ChEMBL 36 via Core Engine