Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL39243

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39243
Phase Preclinical
Structure Type MOL
InChI Key GJLPUJJLZFRDTA-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
1.83
ALogP
5
HBA
2
HBD
84.0
PSA (Ų)
0.75
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 C15H19N5O
MW 285.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 11 meas. best 7.6
EC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 7.6 7.6 25.1 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.5 6.5 316.2 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.4 6.4 398.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.4 6.4 398.1 1
Oryctolagus cuniculus
CHEMBL374
 EC50 6.3 6.3 501.2 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.9 5.9 1258.9 2
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 5.6 5.6 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 25.12 nM 7.6 Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogena... 7752204
5-hydroxytryptamine receptor 1D IC50 = 25.12 nM 7.6 Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor ... 8496922
5-hydroxytryptamine receptor 1D IC50 = 25.12 nM 7.6 Compound was tested for the displacement of [3H]-5-HT to 5-hydroxytryptamine 1D ... -
5-hydroxytryptamine receptor 1A IC50 = 316.23 nM 6.5 Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membran... 7752204
5-hydroxytryptamine receptor 1A IC50 = 316.23 nM 6.5 Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor 8496922
5-hydroxytryptamine receptor 2A IC50 = 398.11 nM 6.4 Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... 7752204
Serotonin 2 (5-HT2) receptor IC50 = 398.11 nM 6.4 isplacement of [3H]DOB from rat cortex homogenate 5-hydroxytryptamine 2 receptor 8496922
Oryctolagus cuniculus EC50 = 501.19 nM 6.3 Functional activity was determined by the contraction of New Zealand white rabbi... 7752204
Oryctolagus cuniculus EC50 = 501.19 nM 6.3 Serotonergic activity was assessed in vitro on the New Zealand white rabbit saph... 8496922
Oryctolagus cuniculus EC50 = 501.19 nM 6.3 Compound was tested for the contraction of New Zealand white rabbit saphenous ve... -
5-hydroxytryptamine receptor 2C IC50 = 1258.93 nM 5.9 Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... 7752204
5-hydroxytryptamine receptor 2C IC50 = 1258.93 nM 5.9 Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor 8496922
Serotonin 3 (5-HT3) receptor IC50 = 2511.89 nM 5.6 Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytrypt... 7752204
Serotonin 3 (5-HT3) receptor IC50 = 2511.89 nM 5.6 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
- 10.1016/S0960-894X(00)80274-7 Oryctolagus cuniculus 1
- 10.1016/S0960-894X(00)80274-7 5-hydroxytryptamine receptor 1D 1
8496922 10.1021/jm00063a003 Serotonin 3 (5-HT3) receptor 1
8496922 10.1021/jm00063a003 Serotonin 2 (5-HT2) receptor 1
8496922 10.1021/jm00063a003 5-hydroxytryptamine receptor 2C 1
8496922 10.1021/jm00063a003 5-hydroxytryptamine receptor 1A 1
8496922 10.1021/jm00063a003 No relevant target 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 1D 1
7752204 10.1021/jm00010a025 Unchecked 1
7752204 10.1021/jm00010a025 Oryctolagus cuniculus 1
7752204 10.1021/jm00010a025 Serotonin 3 (5-HT3) receptor 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 2A 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 2C 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 1A 1
7752204 10.1021/jm00010a025 No relevant target 1

Data from ChEMBL 36 via Core Engine