Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL198124

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCn1cc(CCN(C)C)c2c(O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198124
Phase Preclinical
Structure Type MOL
InChI Key HVOYRIYIBILDHN-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
3.25
ALogP
3
HBA
1
HBD
28.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O
MW 260.38
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.53

Activity Summary

Ki 6 meas. best 8.36
EC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.36 8.105 4.4 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.24 8.24 5.8 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.8 7.8 15.7 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.5 7.5 32.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.51 6.51 310.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.22 6.22 595.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 4.4 nM 8.36 Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms]... 16061378
5-hydroxytryptamine receptor 2B Ki = 5.8 nM 8.24 Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD ... 16061378
5-hydroxytryptamine receptor 2C Ki = 14.0 nM 7.85 Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms]... 16061378
5-hydroxytryptamine receptor 2C Ki = 15.7 nM 7.8 Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesule... 16061378
5-hydroxytryptamine receptor 2A EC50 = 32.0 nM 7.5 Effective concentration required for accumulation of [3H]inositol phosphate in c... 16061378
5-hydroxytryptamine receptor 2A Ki = 200.0 nM 6.7 Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketans... 16061378
5-hydroxytryptamine receptor 2A Ki = 310.0 nM 6.51 Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]keta... 16061378
5-hydroxytryptamine receptor 2C EC50 = 595.0 nM 6.22 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