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Compound Detail

CHEMBL102347

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COc1cc(CCN)c2c(c1OC)OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102347
Phase Preclinical
Structure Type MOL
InChI Key GGGQVCBWGWDHMQ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
1.14
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17NO3
MW 223.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.38

Activity Summary

Ki 8 meas. best 6.93
EC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.93 6.445 118.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.51 6.395 311.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.43 5.81 368.4 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 5.7 5.7 2000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.6 5.6 2500.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 5.52 5.52 3000.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 118.3 nM 6.93 Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2B Ki = 311.0 nM 6.51 Antagonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]ra... 9301661
5-hydroxytryptamine receptor 2A Ki = 368.4 nM 6.43 Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2B Ki = 523.0 nM 6.28 Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT ... 9301661
5-hydroxytryptamine receptor 2C Ki = 1105.0 nM 5.96 Antagonist activity at cloned human 5-hydroxytryptamine 2C receptor using [3H]me... 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 = 2500.0 nM 5.6 Ability to displace [3H]ketanserin from rat cortical homogenate 5-hydroxytryptam... 9301661
5-hydroxytryptamine receptor 2A EC50 = 3000.0 nM 5.52 Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast expressing 5-hydroxy... 9301661
5-hydroxytryptamine receptor 1A Ki = 6200.0 nM 5.21 Ability to displace [3H]-8-OH-DPAT from rat hippocampal homogenate 5-hydroxytryp... 9301661
5-hydroxytryptamine receptor 2A Ki = 6405.0 nM 5.19 Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI... 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
9301661 10.1021/jm970219x 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine