Compound Detail
CHEMBL4551139
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Basic Information
| ChEMBL ID | CHEMBL4551139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPKHNVKVKJZQJG-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
408.3
MW (Da)
6.48
ALogP
3
HBA
0
HBD
22.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.41 | 4.41 | 38690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 2.0 | nM | 8.7 | Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infec... | 30615444 |
| Plasmodium falciparum | IC50 | = | 630.0 | nM | 6.2 | Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af... | 30615444 |
| Cytochrome P450 3A4 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assa... | 30615444 |
| Cytochrome P450 1A2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assa... | 30615444 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assa... | 30615444 |
| Leishmania donovani | IC50 | = | 2160.0 | nM | 5.67 | Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... | 30615444 |
| Trypanosoma brucei rhodesiense | IC50 | = | 38690.0 | nM | 4.41 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 30615444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Unchecked | 3 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma cruzi | 2 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Plasmodium falciparum | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Leishmania donovani | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma brucei rhodesiense | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | L6 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 3A4 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 1A2 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 2D6 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine