Compound Detail
CHEMBL14754
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Basic Information
| ChEMBL ID | CHEMBL14754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUKMQESGYBPCTL-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.7
MW (Da)
6.41
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.2
Ki 2 meas. best 8.9
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.9 | 8.875 | 1.3 | 2 |
| Histamine H3 receptor CHEMBL5076 | Kd | 7.2 | 7.2 | 63.1 | 1 |
| Histamine N-methyltransferase CHEMBL3241 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 5.0 | 5.0 | 10000.0 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.259 | nM | 8.9 | Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfa... | 11855993 |
| Histamine H3 receptor | Ki | = | 1.4 | nM | 8.85 | Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptor... | 11855993 |
| Histamine H3 receptor | Kd | = | 63.1 | nM | 7.2 | Activity at Histamine H3 receptor using functional H3 receptor assay on guinea p... | 11855993 |
| Histamine N-methyltransferase | IC50 | = | 95.0 | nM | 7.02 | Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined... | 11855993 |
| Histamine H1 receptor | Kd | = | 10000.0 | nM | 5.0 | Activity at Histamine H1 receptor using functional H1 receptor assay on guinea p... | 11855993 |
| Histamine H2 receptor | Kd | = | 19952.62 | nM | 4.7 | Activity at Histamine H2 receptor using functional H2 receptor assay on guinea p... | 11855993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11855993 | 10.1021/jm0110845 | Histamine H3 receptor | 3 |
| 11855993 | 10.1021/jm0110845 | Histamine N-methyltransferase | 1 |
| 11855993 | 10.1021/jm0110845 | Histamine H2 receptor | 1 |
| 11855993 | 10.1021/jm0110845 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine