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Compound Detail

CHEMBL365751

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Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365751
Phase Preclinical
Structure Type MOL
InChI Key KSYMELKKLOFABL-UHFFFAOYSA-N
8
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

236.8
MW (Da)
3.23
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17ClN2
MW 236.75
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 7.54
EC50 2 meas. best 7.8
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 6
CHEMBL3372
 Ki 7.54 7.54 28.8 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 7.35 7.35 44.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.61 6.61 245.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.54 6.54 290.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.52 6.52 300.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.52 6.52 300.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 16.0 nM 7.8 Concentration to stimulate the cAMP production in BHK cells 16055331
5-hydroxytryptamine receptor 6 Ki = 28.8 nM 7.54 Displacement of [3H] lysergic acid diethylamide from rat 5-HT6 receptor transfec... 26099069
5-hydroxytryptamine receptor 6 IC50 = 40.0 nM 7.4 Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor e... 16055331
5-hydroxytryptamine receptor 6 EC50 = 44.8 nM 7.35 Agonist activity at 5-HT6 receptor (unknown origin) 26099069
5-hydroxytryptamine receptor 2B Ki = 245.0 nM 6.61 Binding affinity to 5-HT2B receptor (unknown origin) 26099069
5-hydroxytryptamine receptor 7 Ki = 290.0 nM 6.54 Binding affinity to 5-HT7 receptor (unknown origin) 26099069
Adrenergic receptor alpha-2 Ki = 300.0 nM 6.52 Binding affinity to rat alpha2 adrenergic receptor 26099069
Adrenergic receptor alpha-2 Ki = 300.0 nM 6.52 Binding affinity to human recombinant alpha2 adrenergic receptor 26099069
Adrenergic receptor alpha-1 Ki = 300.0 nM 6.52 Binding affinity to rat alpha1 adrenergic receptor 26099069

Literature References

PubMed DOI Target Context # Activities
16055331 10.1016/j.bmcl.2005.06.067 5-hydroxytryptamine receptor 6 2
26099069 10.1021/acs.jmedchem.5b00179 Adrenergic receptor alpha-2 2
26099069 10.1021/acs.jmedchem.5b00179 Unchecked 2
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 6 2
16055331 10.1016/j.bmcl.2005.06.067 ADMET 1
26099069 10.1021/acs.jmedchem.5b00179 Adrenergic receptor alpha-1 1
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 7 1
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine