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Compound Detail

CHEMBL197646

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CN(C)CCc1c[nH]c2cccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197646
Phase Preclinical
Structure Type MOL
InChI Key ISJZKVWGUWBUFG-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.41
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.82
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 C12H15FN2
MW 206.26
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.71

Activity Summary

Ki 6 meas. best 8.08
EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.08 8.08 8.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.09 7.085 82.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.0 7.0 99.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.47 6.47 335.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.45 6.45 359.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.02 6.02 949.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.0 6.0 1008.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 8.39 nM 8.08 Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD ... 16061378
5-hydroxytryptamine receptor 2C Ki = 82.0 nM 7.09 Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms]... 16061378
5-hydroxytryptamine receptor 2C Ki = 84.0 nM 7.08 Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms]... 16061378
5-hydroxytryptamine receptor 2C EC50 = 99.0 nM 7.0 Effective concentration required for accumulation of [3H]inositol phosphate in c... 16061378
5-hydroxytryptamine receptor 2A Ki = 335.0 nM 6.47 Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]keta... 16061378
5-hydroxytryptamine receptor 2C Ki = 359.0 nM 6.45 Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesule... 16061378
5-hydroxytryptamine receptor 2A EC50 = 949.0 nM 6.02 Effective concentration required for accumulation of [3H]inositol phosphate in c... 16061378
5-hydroxytryptamine receptor 2A Ki = 1008.0 nM 6.0 Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketans... 16061378
5-hydroxytryptamine receptor 2B EC50 = 1180.0 nM 5.93 Effective concentration required for accumulation of [3H]inositol phosphate in c... 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