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Compound Detail

CHEMBL137485

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COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137485
Phase Preclinical
Structure Type MOL
InChI Key MKEGUJPBCIXABO-GFCCVEGCSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.81
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.90
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 C15H20N2O
MW 244.34
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.09

Activity Summary

IC50 6 meas. best 8.0
EC50 2 meas. best 7.46
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 8.0 8.0 10.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 7.77 6.955 17.0 2
5-hydroxytryptamine receptor 1D
CHEMBL2304407
 IC50 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 7.48 7.48 33.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.46 7.46 35.0 1
5-hydroxytryptamine receptor 1D
CHEMBL2304407
 EC50 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 10.0 nM 8.0 Binding affinity against 5-hydroxytryptamine 1A receptor 1447752
Serotonin 2 (5-HT2) receptor IC50 = 17.0 nM 7.77 Binding affinity against 5-hydroxytryptamine 2 receptor using [125I]DOI as radio... 1447752
5-hydroxytryptamine receptor 1D IC50 = 24.0 nM 7.62 Binding affinity against 5-hydroxytryptamine 1D receptor 1447752
5-hydroxytryptamine receptor 2C IC50 = 33.0 nM 7.48 Binding affinity against 5-hydroxytryptamine 1C receptor 1447752
5-hydroxytryptamine receptor 1A EC50 = 35.0 nM 7.46 Effect on forskolin stimulated adenylate cyclase activity at 5-hydroxytryptamine... 1447752
5-hydroxytryptamine receptor 1D EC50 = 43.0 nM 7.37 Effect on forskolin stimulated adenylate cyclase activity at 5-HT1D receptor of ... 1447752
5-hydroxytryptamine receptor 2A Ki = 400.0 nM 6.4 Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytrypt... 10514296
Serotonin 2 (5-HT2) receptor IC50 = 730.0 nM 6.14 Binding affinity against 5-hydroxytryptamine 2 receptor using [3H]ket as radioli... 1447752
5-hydroxytryptamine receptor 1B IC50 = 830.0 nM 6.08 Binding affinity against 5-hydroxytryptamine 1B receptor 1447752

Literature References

PubMed DOI Target Context # Activities
10514296 10.1021/jm990325u Rattus norvegicus 11
10514296 10.1021/jm990325u 5-hydroxytryptamine receptor 2A 2
1447752 10.1021/jm00101a032 5-hydroxytryptamine receptor 1A 2
1447752 10.1021/jm00101a032 5-hydroxytryptamine receptor 1D 2
1447752 10.1021/jm00101a032 Serotonin 2 (5-HT2) receptor 2
1447752 10.1021/jm00101a032 5-hydroxytryptamine receptor 1B 1
1447752 10.1021/jm00101a032 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine