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

CHEMBL321920

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
NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321920
Phase Preclinical
Structure Type MOL
InChI Key KWWHIDCVULQSFZ-POYBYMJQSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

167.2
MW (Da)
0.59
ALogP
3
HBA
2
HBD
63.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H13N3O
MW 167.21
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.77

Activity Summary

EC50 4 meas. best 6.11
Ki 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 6.11 6.105 776.2 2
Histamine H3 receptor
CHEMBL264
 Ki 5.7 5.695 1995.3 2
Histamine H4 receptor
CHEMBL3759
 Ki 5.6 5.6 2511.9 2
Histamine H4 receptor
CHEMBL3759
 EC50 5.3 5.28 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 776.25 nM 6.11 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H3 receptor EC50 = 794.33 nM 6.1 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 1995.26 nM 5.7 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 2041.74 nM 5.69 Histamine H3 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor Ki = 2511.89 nM 5.6 Histamine H4 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor Ki = 2511.89 nM 5.6 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor EC50 = 5011.87 nM 5.3 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor EC50 = 5495.41 nM 5.26 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954

Literature References

PubMed DOI Target Context # Activities
12825954 10.1021/jm0300025 Histamine H3 receptor 3
12825954 10.1021/jm0300025 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3

Data from ChEMBL 36 via Core Engine