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Compound Detail

CHEMBL16496

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O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16496
Phase Preclinical
Structure Type MOL
InChI Key BUCKBBFABVVKHW-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
2.87
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.59
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 C14H16IN3O2
MW 385.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.04

Activity Summary

Ki 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.92 7.91 12.0 6
Histamine H1 receptor
CHEMBL3943
 Ki 5.1 5.1 7943.3 1
Histamine H2 receptor
CHEMBL2882
 Ki 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 12.0 nM 7.92 In vitro antagonistic activity tested against Histamine H3 receptor on synaptoso... 8632428
Histamine H3 receptor Ki = 12.0 nM 7.92 In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of ... 8676353
Histamine H3 receptor Ki = 12.0 nM 7.92 Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in ho... 11356102
Histamine H3 receptor Ki = 12.59 nM 7.9 In vitro antagonistic activity tested against Histamine H3 receptor on synaptoso... 8632428
Histamine H3 receptor Ki = 12.59 nM 7.9 Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral... 8632428
Histamine H3 receptor Ki = 12.59 nM 7.9 Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral... 8676353
Histamine H1 receptor Ki = 7943.28 nM 5.1 Binding affinity against H1 receptor of Guinea pig ileum 8676353
Histamine H2 receptor Ki = 31622.78 nM 4.5 Binding affinity against H2 receptor of Guinea pig atrium 8676353

Literature References

PubMed DOI Target Context # Activities
8632428 10.1021/jm9504767 Histamine H3 receptor 3
8676353 10.1021/jm9507688 Histamine H3 receptor 2
8632428 10.1021/jm9504767 Histamine H2 receptor 1
8632428 10.1021/jm9504767 Histamine H1 receptor 1
8676353 10.1021/jm9507688 Histamine H2 receptor 1
8676353 10.1021/jm9507688 Histamine H1 receptor 1
11356102 10.1021/jm001109k Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine