Compound Detail
CHEMBL3361390
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COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3F)c(=O)c2cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3361390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNNAUTBFAMPSKL-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
17
PK Parameters
12
Publications
0
Known Names
Molecular Properties
493.8
MW (Da)
7.00
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.97 | 8.4533 | 1.1 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1877.09 | ng.hr.mL-1 | Mus musculus |
| AUC | 4774.94 | ng.hr.mL-1 | Mus musculus |
| CL | 0.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.6 | ml.Kg/min | Mus musculus |
| CL | 34.9 | ml.Kg/min | Mus musculus |
| Cmax | 310.0 | nM | Mus musculus |
| Cmax | 460.0 | nM | Mus musculus |
| F | 14.0 | % | Rattus norvegicus |
| t1/2 | - | - | Homo sapiens |
| T1/2 | 32.0 | hr | Rattus norvegicus |
| T1/2 | 8.5 | hr | Mus musculus |
| T1/2 | 14.5 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 8.0 | hr | Mus musculus |
| Vd | 0.7 | L.kg-1 | Rattus norvegicus |
| Vd | 19.6 | L.kg-1 | Mus musculus |
| Vd | 44.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.06 | nM | 8.97 | Antiparasitic activity against Plasmodium falciparum | 31525705 |
| Plasmodium falciparum | EC50 | = | 3.18 | nM | 8.5 | Antiparasitic activity against Plasmodium falciparum 3D7 | 31525705 |
| Plasmodium falciparum | EC50 | = | 3.18 | nM | 8.5 | Antiparasitic activity against Plasmodium falciparum D6 | 31525705 |
| Plasmodium falciparum | EC50 | = | 3.18 | nM | 8.5 | Antiparasitic activity against Plasmodium falciparum infected in human PBMC | 31525705 |
| Plasmodium falciparum | EC50 | = | 3.74 | nM | 8.43 | Antimalarial activity against multi-drug-resistant Plasmodium falciparum W2 infe... | 25148516 |
| Plasmodium falciparum | EC50 | = | 15.2 | nM | 7.82 | Antimalarial activity against multi-drug-resistant Plasmodium falciparum TM90-C2... | 25148516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25148516 | 10.1021/jm500942v | Plasmodium berghei | 12 |
| 33979164 | 10.1021/acs.jmedchem.0c01104 | ADMET | 12 |
| 31525705 | 10.1016/j.ejmech.2019.05.043 | Plasmodium falciparum | 5 |
| 25148516 | 10.1021/jm500942v | Rattus norvegicus | 4 |
| 25148516 | 10.1021/jm500942v | Plasmodium falciparum | 2 |
| 25148516 | 10.1021/jm500942v | No relevant target | 2 |
| 33979164 | 10.1021/acs.jmedchem.0c01104 | Plasmodium berghei | 2 |
| 25148516 | 10.1021/jm500942v | Unchecked | 1 |
| 25148516 | 10.1021/jm500942v | J774 | 1 |
| 25148516 | 10.1021/jm500942v | NON-PROTEIN TARGET | 1 |
| 25148516 | 10.1021/jm500942v | Liver microsome | 1 |
| 25148516 | 10.1021/jm500942v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine