Compound Detail
CHEMBL4849401
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Basic Information
| ChEMBL ID | CHEMBL4849401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKFBABJRXQJZIW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.68
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | 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 | IC50 | = | 40.0 | nM | 7.4 | Antimalarial activity against Plasmodium falciparum infected in human RBC assess... | 33766764 |
| Unchecked | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of recombinant Plasmodium falciparum N-terminal His6-tagged GGPPS exp... | 33766764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33766764 | 10.1016/j.bmcl.2021.127978 | ADMET | 4 |
| 33766764 | 10.1016/j.bmcl.2021.127978 | No relevant target | 2 |
| 33766764 | 10.1016/j.bmcl.2021.127978 | Unchecked | 1 |
| 33766764 | 10.1016/j.bmcl.2021.127978 | Plasmodium falciparum | 1 |
| 33766764 | 10.1016/j.bmcl.2021.127978 | Geranylgeranyl pyrophosphate synthase | 1 |
| 33766764 | 10.1016/j.bmcl.2021.127978 | Farnesyl pyrophosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine