Compound Detail
CHEMBL14498
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Basic Information
| ChEMBL ID | CHEMBL14498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFJHUZRGYVDSES-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
303.8
MW (Da)
4.18
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine N-methyltransferase CHEMBL3241 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 6.42 | 6.42 | 378.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.42 | 4.42 | 38200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine N-methyltransferase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined... | 11855993 |
| Histamine H3 receptor | Ki | = | 378.0 | nM | 6.42 | Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptor... | 11855993 |
| Trypanosoma cruzi | IC50 | = | 38200.0 | nM | 4.42 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... | 28215783 |
| Trypanosoma cruzi | IC50 | = | 38200.0 | nM | 4.42 | Antitrypanosomal activity against Trypanosoma cruzi assessed as reduction in par... | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28215783 | 10.1016/j.bmc.2017.02.009 | Unchecked | 2 |
| 11855993 | 10.1021/jm0110845 | Histamine H3 receptor | 1 |
| 11855993 | 10.1021/jm0110845 | Histamine N-methyltransferase | 1 |
| 20561720 | 10.1016/j.ejmech.2010.05.046 | MDA-MB-231 | 1 |
| 20561720 | 10.1016/j.ejmech.2010.05.046 | MCF7 | 1 |
| 20561720 | 10.1016/j.ejmech.2010.05.046 | ADMET | 1 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Cruzipain | 1 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Trypanosoma cruzi | 1 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | L929 | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine