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

CHEMBL54914

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
CN1CCN(c2nc3cccnc3n3cccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54914
Phase Preclinical
Structure Type MOL
InChI Key AJVFZHILGGIADJ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
1.63
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5
MW 267.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 9.01 9.01 1.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 9.0 8.635 1.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.01 7.01 97.7 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.61 6.61 245.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.56 6.56 275.4 1
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 6.02 6.02 955.0 1
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 0.9772 nM 9.01 Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... 9191957
Serotonin 3 (5-HT3) receptor IC50 = 1.0 nM 9.0 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... 10543880
Serotonin 3 (5-HT3) receptor IC50 = 5.4 nM 8.27 The compound was tested for binding affinity against 5-hydroxytryptamine 3 recep... 10543880
5-hydroxytryptamine receptor 1A IC50 = 97.72 nM 7.01 Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1B IC50 = 245.47 nM 6.61 Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2C IC50 = 275.42 nM 6.56 Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1D IC50 = 954.99 nM 6.02 Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2A IC50 = 7943.28 nM 5.1 Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... 9191957

Literature References

PubMed DOI Target Context # Activities
10543880 10.1021/jm990151g Serotonin 3 (5-HT3) receptor 2
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1B 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1D 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2C 1
9191957 10.1021/jm960501o Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine