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Compound Detail

CHEMBL37462

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CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37462
Phase Preclinical
Structure Type MOL
InChI Key BEDGPDAVDXHRMR-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.30
ALogP
5
HBA
2
HBD
70.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N5S
MW 301.42
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 8.7
EC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 8.7 8.7 2.0 2
Oryctolagus cuniculus
CHEMBL374
 EC50 8.0 8.0 10.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.3 7.3 50.1 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.9 6.9 125.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.6 6.6 251.2 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 5.62 5.62 2398.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 1.995 nM 8.7 Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor ... 8496922
5-hydroxytryptamine receptor 1D IC50 = 1.995 nM 8.7 Compound was tested for the displacement of [3H]-5-HT to 5-hydroxytryptamine 1D ... -
Oryctolagus cuniculus EC50 = 10.0 nM 8.0 Serotonergic activity was assessed in vitro on the New Zealand white rabbit saph... 8496922
Oryctolagus cuniculus EC50 = 10.0 nM 8.0 Compound was tested for the contraction of New Zealand white rabbit saphenous ve... -
5-hydroxytryptamine receptor 1A IC50 = 50.12 nM 7.3 Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor 8496922
Serotonin 2 (5-HT2) receptor IC50 = 125.89 nM 6.9 isplacement of [3H]DOB from rat cortex homogenate 5-hydroxytryptamine 2 receptor 8496922
5-hydroxytryptamine receptor 2C IC50 = 251.19 nM 6.6 Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor 8496922
Serotonin 3 (5-HT3) receptor IC50 = 2398.83 nM 5.62 Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamin... 8496922

Literature References

PubMed DOI Target Context # Activities
8496922 10.1021/jm00063a003 Oryctolagus cuniculus 2
8496922 10.1021/jm00063a003 5-hydroxytryptamine receptor 1D 1
8496922 10.1021/jm00063a003 5-hydroxytryptamine receptor 1A 1
8496922 10.1021/jm00063a003 5-hydroxytryptamine receptor 2C 1
8496922 10.1021/jm00063a003 Serotonin 2 (5-HT2) receptor 1
8496922 10.1021/jm00063a003 Serotonin 3 (5-HT3) receptor 1
- 10.1016/S0960-894X(00)80274-7 5-hydroxytryptamine receptor 1D 1
- 10.1016/S0960-894X(00)80274-7 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine