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Compound Detail

CHEMBL316527

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COc1c2c(c(CCN)c3c1OCC3)CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316527
Phase Preclinical
Structure Type MOL
InChI Key NZPLNCQAEYLYII-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.07
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.85
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 C13H17NO3
MW 235.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.88

Activity Summary

Ki 6 meas. best 7.21
EC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.21 6.695 61.5 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.69 6.605 205.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.47 5.91 335.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 61.5 nM 7.21 Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2B Ki = 205.0 nM 6.69 Antagonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]- ... 9301661
5-hydroxytryptamine receptor 2B Ki = 301.5 nM 6.52 Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT ... 9301661
5-hydroxytryptamine receptor 2A Ki = 335.0 nM 6.47 Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI... 9301661
5-hydroxytryptamine receptor 2C Ki = 654.0 nM 6.18 Antagonist activity at cloned human 5-hydroxytryptamine 2C receptor using [3H]me... 9301661
5-hydroxytryptamine receptor 2C EC50 = 1000.0 nM 6.0 Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine ... 9301661
5-hydroxytryptamine receptor 2A EC50 = 2000.0 nM 5.7 Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine ... 9301661
5-hydroxytryptamine receptor 2A Ki = 4443.0 nM 5.35 Antagonist activity at cloned human 5-hydroxytryptamine 2A receptor using [3H]-K... 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