Compound Detail
CHEMBL462360
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Basic Information
| ChEMBL ID | CHEMBL462360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCBPNOBJASOPBO-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
417.9
MW (Da)
4.62
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.3
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.3 | 8.016 | 5.0 | 5 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 119.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 72.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 5.0 | nM | 8.3 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... | 18993067 |
| Plasmodium falciparum | EC50 | = | 6.0 | nM | 8.22 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... | 18993067 |
| Plasmodium falciparum | EC50 | = | 8.0 | nM | 8.1 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... | 18993067 |
| Plasmodium falciparum | EC50 | = | 16.0 | nM | 7.8 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... | 18993067 |
| Plasmodium falciparum | EC50 | = | 22.0 | nM | 7.66 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... | 18993067 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human CYP3A4 | 19699641 |
| Cytochrome P450 2C19 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human CYP2C19 | 19699641 |
| Cytochrome P450 2D6 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human CYP2D6 | 19699641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18993067 | 10.1016/j.bmcl.2008.10.083 | Plasmodium falciparum | 5 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | No relevant target | 2 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Liver microsomes | 2 |
| 18993067 | 10.1016/j.bmcl.2008.10.083 | Heme | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | ADMET | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 1A2 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2C9 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2C19 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2D6 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine