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Compound Detail

CHEMBL319415

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CCOc1c(OC)cc(CCN)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319415
Phase Preclinical
Structure Type MOL
InChI Key RHOGRSKNWDNCDN-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
1.60
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H19NO3
MW 225.29
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.17

Activity Summary

Ki 5 meas. best 6.75
EC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.75 6.75 177.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.67 6.67 215.6 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.26 6.26 555.1 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 5.7 5.7 2000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.68 5.68 2100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 5.4 5.4 4000.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 177.2 nM 6.75 Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2A Ki = 215.6 nM 6.67 Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2B Ki = 555.1 nM 6.26 Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT ... 9301661
5-hydroxytryptamine receptor 2C EC50 = 2000.0 nM 5.7 Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine ... 9301661
5-hydroxytryptamine receptor 2A Ki = 2100.0 nM 5.68 Ability to displace [3H]ketanserin from rat cortical homogenate 5-hydroxytryptam... 9301661
5-hydroxytryptamine receptor 2A EC50 = 4000.0 nM 5.4 Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine ... 9301661
5-hydroxytryptamine receptor 1A Ki = 6900.0 nM 5.16 Ability to displace [3H]-8-OH-DPAT from rat hippocampal homogenate 5-hydroxytryp... 9301661

Literature References

PubMed DOI Target Context # Activities
9301661 10.1021/jm970219x 5-hydroxytryptamine receptor 2A 4
9301661 10.1021/jm970219x Rattus norvegicus 3
9301661 10.1021/jm970219x 5-hydroxytryptamine receptor 2C 3
9301661 10.1021/jm970219x 5-hydroxytryptamine receptor 2B 2
2299636 10.1021/jm00164a036 Homo sapiens 2
9301661 10.1021/jm970219x 5-hydroxytryptamine receptor 1A 1
6737431 10.1021/jm00373a013 Homo sapiens 1
9748359 10.1021/jm980144c Homo sapiens 1

Data from ChEMBL 36 via Core Engine