Compound Detail
CHEMBL112629
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Basic Information
| ChEMBL ID | CHEMBL112629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNRFVQLWNJQLSM-NEEYQBGOSA-N |
| Parent Compound | CHEMBL1180064 |
| Active Moiety | CHEMBL1180064 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
4.18
ALogP
4
HBA
2
HBD
70.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.0
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 7.92 | 7.91 | 12.0 | 2 |
| Histamine H1 receptor CHEMBL3943 | Kd | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 10.0 | nM | 8.0 | Inhibition of electrically evoked twitches of isolated guinea pig ileal segments... | 10966752 |
| Histamine H3 receptor | Ki | = | 12.0 | nM | 7.92 | Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarizat... | 10966752 |
| Histamine H3 receptor | Ki | = | 12.59 | nM | 7.9 | Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved d... | 10966752 |
| Histamine H1 receptor | Kd | = | 12589.25 | nM | 4.9 | Histamine H1-receptor activity on isolated guinea pig ileum | 10966752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10966752 | 10.1021/jm000971p | Histamine H3 receptor | 2 |
| 10966752 | 10.1021/jm000971p | Mus musculus | 1 |
| 10966752 | 10.1021/jm000971p | Cavia porcellus | 1 |
| 10966752 | 10.1021/jm000971p | Histamine H2 receptor | 1 |
| 10966752 | 10.1021/jm000971p | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine