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Compound Detail

CHEMBL19010

IODOPROXYFAN
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Ic1ccc(COCCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19010
Name IODOPROXYFAN
Phase Preclinical
Structure Type MOL
InChI Key DCQNAFOCXVCDLB-UHFFFAOYSA-N
4
Targets
15
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
3.16
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.65
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 C13H15IN2O
MW 342.18
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.00

Activity Summary

Ki 12 meas. best 9.52
EC50 2 meas. best 10.3
Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 10.3 10.3 0.1 1
Histamine H3 receptor
CHEMBL4124
 Ki 9.52 8.454 0.3 5
Histamine H3 receptor
CHEMBL264
 Ki 9.2 8.5967 0.6 3
Histamine H3 receptor
CHEMBL5076
 Kd 8.3 8.3 5.0 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.9 7.9 12.6 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.9 7.9 12.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 0.05012 nM 10.3 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 0.3 nM 9.52 Histamine H3 receptor affinity of compound was determined in rat cortical membra... -
Histamine H3 receptor Ki = 0.631 nM 9.2 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 0.631 nM 9.2 Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells a... 22003888
Histamine H3 receptor Ki = 1.0 nM 9.0 Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral... 8632428
Histamine H3 receptor Kd = 5.012 nM 8.3 Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homoge... 11356102
Histamine H3 receptor Ki = 5.0 nM 8.3 In vitro antagonistic activity tested against Histamine H3 receptor on synaptoso... 8632428
Histamine H3 receptor Ki = 5.012 nM 8.3 In vitro antagonistic activity tested against Histamine H3 receptor on synaptoso... 8632428
Histamine H4 receptor EC50 = 12.59 nM 7.9 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor Ki = 12.59 nM 7.9 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 12.59 nM 7.9 Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells a... 22003888
Histamine H3 receptor Ki = 41.0 nM 7.39 Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K... 11294398
Histamine H3 receptor Ki = 71.0 nM 7.15 Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO... 11294398

Literature References

PubMed DOI Target Context # Activities
8632428 10.1021/jm9504767 Histamine H3 receptor 4
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
15163206 10.1021/jm031141p Histamine H3 receptor 2
10197963 10.1021/jm980408v Histamine H3 receptor 2
8632428 10.1021/jm9504767 Histamine H2 receptor 1
8632428 10.1021/jm9504767 Histamine H1 receptor 1
- 10.1016/S0960-894X(97)10137-8 Histamine H3 receptor 1
11356102 10.1021/jm001109k Histamine H3 receptor 1
21044842 10.1016/j.bmcl.2010.10.041 Unchecked 1
22003888 10.1021/jm201042n Histamine H3 receptor 1
22003888 10.1021/jm201042n Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine