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Compound Detail

CHEMBL91353

HOMOHISTAMINE
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NCCCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91353
Name HOMOHISTAMINE
Phase Preclinical
Structure Type MOL
InChI Key IHDFTEVCMVTMSP-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

125.2
MW (Da)
0.30
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H11N3
MW 125.17
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness 0.21

Activity Summary

EC50 4 meas. best 7.4
Ki 4 meas. best 7.5
Kd 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 7.5 7.5 31.6 1
Histamine H3 receptor
CHEMBL264
 EC50 7.4 7.385 39.8 2
Histamine H3 receptor
CHEMBL264
 Ki 7.31 7.305 49.0 2
Histamine H4 receptor
CHEMBL3759
 EC50 6.7 6.685 199.5 2
Histamine H3 receptor
CHEMBL5076
 Kd 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 31.62 nM 7.5 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H3 receptor EC50 = 39.81 nM 7.4 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor EC50 = 42.66 nM 7.37 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553
Histamine H3 receptor Ki = 48.98 nM 7.31 Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membr... 14640553
Histamine H3 receptor Ki = 50.12 nM 7.3 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H4 receptor EC50 = 199.53 nM 6.7 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor EC50 = 213.8 nM 6.67 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553
Histamine H3 receptor Kd = 1258.93 nM 5.9 Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunu... 7830269

Literature References

PubMed DOI Target Context # Activities
14640553 10.1021/jm030905y Histamine H3 receptor 4
14640553 10.1021/jm030905y 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
7830269 10.1021/jm00002a008 Histamine H3 receptor 1
7830269 10.1021/jm00002a008 Histamine H1 receptor 1
7830269 10.1021/jm00002a008 Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine