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Compound Detail

CHEMBL106913

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

Basic Information

ChEMBL ID CHEMBL106913
Phase Preclinical
Structure Type MOL
InChI Key KWWHIDCVULQSFZ-SVRRBLITSA-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 6.1
Ki 4 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 6.1 6.095 794.3 2
Histamine H3 receptor
CHEMBL264
 Ki 5.8 5.785 1584.9 2
Histamine H4 receptor
CHEMBL3759
 Ki 5.2 5.195 6309.6 2
Histamine H4 receptor
CHEMBL3759
 EC50 5.12 5.11 7585.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 EC50 = 812.83 nM 6.09 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H3 receptor Ki = 1584.89 nM 5.8 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 1698.24 nM 5.77 Histamine H3 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor Ki = 6309.57 nM 5.2 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 6456.54 nM 5.19 Histamine H4 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor EC50 = 7585.78 nM 5.12 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H4 receptor EC50 = 7943.28 nM 5.1 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842

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