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Compound Detail

CHEMBL194588

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CN(C)Cc1c[nH]c2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194588
Phase Preclinical
Structure Type MOL
InChI Key YJJMKVPZBCHYHD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
1.94
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N2O
MW 190.25
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.06

Activity Summary

Ki 6 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.9 7.76 12.6 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.31 7.31 49.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.08 6.08 834.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.04 6.04 923.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.91 5.91 1242.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 12.6 nM 7.9 Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms]... 16061378
5-hydroxytryptamine receptor 2C Ki = 24.0 nM 7.62 Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms]... 16061378
5-hydroxytryptamine receptor 2C Ki = 49.0 nM 7.31 Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesule... 16061378
5-hydroxytryptamine receptor 2A Ki = 834.0 nM 6.08 Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketans... 16061378
5-hydroxytryptamine receptor 2A Ki = 923.0 nM 6.04 Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]keta... 16061378
5-hydroxytryptamine receptor 2B Ki = 1242.0 nM 5.91 Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD ... 16061378

Literature References

PubMed DOI Target Context # Activities
16061378 10.1016/j.bmcl.2005.06.104 5-hydroxytryptamine receptor 2C 4
16061378 10.1016/j.bmcl.2005.06.104 5-hydroxytryptamine receptor 2A 3
16061378 10.1016/j.bmcl.2005.06.104 5-hydroxytryptamine receptor 2B 2

Data from ChEMBL 36 via Core Engine