Compound Detail
CHEMBL196573
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Basic Information
| ChEMBL ID | CHEMBL196573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYSCWUNLAIWJED-KPKJPENVSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.35
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.12
IC50 1 meas. best 7.8
Ki 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.97 | 7.97 | 10.6 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.12 | 6.08 | 762.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 10.6 | nM | 7.97 | Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 ... | 28626527 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 16.0 | nM | 7.8 | Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells | 16134937 |
| Plasmodium falciparum | EC50 | = | 762.0 | nM | 6.12 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 905.0 | nM | 6.04 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 16134937 | 10.1021/jm050103y | Melanin-concentrating hormone receptor 1 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 28626527 | 10.1021/acsmedchemlett.7b00118 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine