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Compound Detail

CHEMBL3764335

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Cl.O=C(CCCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764335
Phase Preclinical
Structure Type MOL
InChI Key OGPCEZKIXQTBRH-UHFFFAOYSA-N
Parent Compound CHEMBL3765876
Active Moiety CHEMBL3765876
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
5.52
ALogP
5
HBA
1
HBD
48.7
PSA (Ų)
0.38
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 -0.65

Activity Summary

Ki 9 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.55 7.55 28.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.42 7.42 38.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.0 7.0 101.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.83 6.83 148.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.22 6.22 595.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.03 6.03 933.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.86 5.86 1393.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 28.0 nM 7.55 Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 7 Ki = 38.02 nM 7.42 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 7 Ki = 38.0 nM 7.42 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1... 26852005
5-hydroxytryptamine receptor 7 Ki = 38.0 nM 7.42 Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 2B Ki = 101.0 nM 7.0 Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 1A Ki = 148.0 nM 6.83 Binding affinity to recombinant 5-HT1A receptor (unknown origin) after 1.5 hrs b... 26852005
5-hydroxytryptamine receptor 6 Ki = 595.0 nM 6.22 Binding affinity to recombinant 5-HT6 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 5A Ki = 933.0 nM 6.03 Binding affinity to recombinant 5-HT5 receptor (unknown origin) after 1.5 hrs by... 26852005
5-hydroxytryptamine receptor 2C Ki = 1393.0 nM 5.86 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 6
26852005 10.1016/j.ejmech.2016.01.043 5-hydroxytryptamine receptor 7 3
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
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