Compound Detail
CHEMBL2335628
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CC1=C(C(=O)OC(C)(C)C)C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N1
Basic Information
| ChEMBL ID | CHEMBL2335628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BODCGURTCBVEAF-LDADJPATSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
5.24
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 86.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 300.0 | nM | 6.52 | Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... | 23517371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23517371 | 10.1021/jm400009c | No relevant target | 3 |
| 23517371 | 10.1021/jm400009c | ADMET | 2 |
| 23517371 | 10.1021/jm400009c | Albumin | 1 |
| 23517371 | 10.1021/jm400009c | Liver | 1 |
| 23517371 | 10.1021/jm400009c | L6 | 1 |
| 23517371 | 10.1021/jm400009c | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine