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Compound Detail

CHEMBL47482

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NCC1c2ccccc2Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47482
Phase Preclinical
Structure Type MOL
InChI Key GEICAQNIOJFRQN-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

209.3
MW (Da)
2.68
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N
MW 209.29
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.08

Activity Summary

Ki 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.7 7.6343 20.0 7
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.7 7.7 20.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 2C
CHEMBL3006
 Ki 7.37 7.37 43.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.71 6.71 197.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Binding affinity was performed using [3H]ketanserin as the radioligand and stabl... 11931619
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NI... 11266163
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin 15081025
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells ... 11229772
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]keta... 12852967
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Displacement of [3H]ketanserin from human 5HT2A receptor 18774714
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells 18847250
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells 19700330
5-hydroxytryptamine receptor 2C Ki = 43.0 nM 7.37 Binding affinity to 5-hydroxytryptamine 2C receptor measured using radioligand [... 11266163
5-hydroxytryptamine receptor 2C Ki = 43.0 nM 7.37 Displacement of [3H]mesulergine from 5HT2C receptor 18847250
5-hydroxytryptamine receptor 2A Ki = 57.0 nM 7.24 Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NI... 18847250
Histamine H1 receptor Ki = 197.0 nM 6.71 Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed i... 19700330

Literature References

PubMed DOI Target Context # Activities
18847250 10.1021/jm800771x 5-hydroxytryptamine receptor 2A 2
12852967 10.1016/s0960-894x(03)00504-3 5-hydroxytryptamine receptor 2A 1
19700330 10.1016/j.bmc.2009.08.016 Histamine H1 receptor 1
19700330 10.1016/j.bmc.2009.08.016 5-hydroxytryptamine receptor 2A 1
18847250 10.1021/jm800771x Sodium-dependent noradrenaline transporter 1
18847250 10.1021/jm800771x Sodium-dependent serotonin transporter 1
18847250 10.1021/jm800771x D(2) dopamine receptor 1
18847250 10.1021/jm800771x 5-hydroxytryptamine receptor 2C 1
18774714 10.1016/j.bmcl.2008.08.059 5-hydroxytryptamine receptor 2A 1
11931619 10.1021/jm010354g 5-hydroxytryptamine receptor 2A 1
11229772 10.1016/s0960-894x(01)00010-5 5-hydroxytryptamine receptor 2A 1
15081025 10.1016/j.bmcl.2004.02.014 5-hydroxytryptamine receptor 2A 1
11266163 10.1016/s0960-894x(01)00023-3 Sodium-dependent noradrenaline transporter 1
11266163 10.1016/s0960-894x(01)00023-3 Sodium-dependent serotonin transporter 1
11266163 10.1016/s0960-894x(01)00023-3 D(2) dopamine receptor 1
11266163 10.1016/s0960-894x(01)00023-3 5-hydroxytryptamine receptor 2C 1
11266163 10.1016/s0960-894x(01)00023-3 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine