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Compound Detail

CHEMBL19173

PROXYFAN
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c1ccc(COCCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19173
Name PROXYFAN
Phase Preclinical
Structure Type MOL
InChI Key WNWALBVQAAIULR-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
2.56
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O
MW 216.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.59

Activity Summary

Ki 8 meas. best 8.6
EC50 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 8.6 8.3567 2.5 3
Histamine H3 receptor
CHEMBL4124
 Ki 8.54 8.28 2.9 3
Histamine H3 receptor
CHEMBL264
 EC50 8.5 8.5 3.2 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.3 7.3 50.1 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 2.512 nM 8.6 Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor ... 18774720
Histamine H3 receptor Ki = 2.7 nM 8.57 Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K... 11294398
Histamine H3 receptor Ki = 2.9 nM 8.54 Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO... 11294398
Histamine H3 receptor EC50 = 3.162 nM 8.5 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 5.012 nM 8.3 PKi was measured by Histamine H3 receptor binding assay (N-alpha-MeHA) on rat ce... 10197963
Histamine H3 receptor Ki = 10.0 nM 8.0 Agonist activity at histamine H3 receptor in rat cortex 18433114
Histamine H3 receptor Ki = 12.59 nM 7.9 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H4 receptor Ki = 50.12 nM 7.3 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor EC50 = 63.1 nM 7.2 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842

Literature References

PubMed DOI Target Context # Activities
11294398 10.1016/s0960-894x(01)00090-7 Histamine H3 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
10197963 10.1021/jm980408v Histamine H3 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18433114 10.1021/jm7014149 Histamine H3 receptor 1
18774720 10.1016/j.bmc.2008.07.071 Histamine H3 receptor 1
18774720 10.1016/j.bmc.2008.07.071 Mus musculus 1
21044842 10.1016/j.bmcl.2010.10.041 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine