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Compound Detail

CHEMBL13795

VUF-5297
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N[C@H]1C[C@@H]1c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13795
Name VUF-5297
Phase Preclinical
Structure Type MOL
InChI Key OWWNABDDYQLERE-WHFBIAKZSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

123.2
MW (Da)
0.22
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.56
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 C6H9N3
MW 123.16
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness 0.45

Activity Summary

EC50 5 meas. best 8.23
Ki 5 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 8.76 8.2433 1.7 3
Histamine H3 receptor
CHEMBL264
 EC50 8.23 7.805 5.9 2
Histamine H3 receptor
CHEMBL264
 Ki 8.03 8.03 9.3 1
Histamine H2 receptor
CHEMBL1941
 EC50 6.16 6.16 696.0 1
Histamine H1 receptor
CHEMBL231
 EC50 6.06 6.06 864.0 1
Histamine H4 receptor
CHEMBL3759
 EC50 5.15 5.15 7079.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.738 nM 8.76 In vitro binding affinity was measured against Histamine H3 receptor on rat cere... 10197956
Histamine H3 receptor Ki = 4.3 nM 8.37 Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine 12723960
Histamine H3 receptor EC50 = 5.888 nM 8.23 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553
Histamine H3 receptor Ki = 9.333 nM 8.03 Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membr... 14640553
Histamine H3 receptor Ki = 25.12 nM 7.6 Binding affinity of compound against Histamine H3 receptor 10197963
Histamine H3 receptor EC50 = 42.0 nM 7.38 Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine 12723960
Histamine H2 receptor EC50 = 696.0 nM 6.16 Inhibition of human Histamine H2 receptor using [3H]tiotidine 12723960
Histamine H1 receptor EC50 = 864.0 nM 6.06 Inhibition of human Histamine H1 receptor using [3H]pyrilamine 12723960
Histamine H4 receptor EC50 = 7079.46 nM 5.15 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553

Literature References

PubMed DOI Target Context # Activities
14640553 10.1021/jm030905y Histamine H3 receptor 4
14640553 10.1021/jm030905y Histamine H4 receptor 3
10197956 10.1021/jm9810912 Histamine H3 receptor 3
12723960 10.1021/jm020415q Histamine H3 receptor 2
12723960 10.1021/jm020415q Histamine H1 receptor 1
12723960 10.1021/jm020415q Histamine H2 receptor 1
12723960 10.1021/jm020415q Histamine H4 receptor 1
10197956 10.1021/jm9810912 Histamine H2 receptor 1
10197956 10.1021/jm9810912 Histamine H1 receptor 1
10197963 10.1021/jm980408v Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine