Compound Detail
CHEMBL302625
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Basic Information
| ChEMBL ID | CHEMBL302625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLUICHYMAUMIIP-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
378.3
MW (Da)
0.47
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.0
Ki 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2176837 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 4.8333 | 9900.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 610000.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Ki | = | 6600.0 | nM | 5.18 | In vitro inhibitory activity against Catechol-O-methyltransferase from porcine l... | 9207944 |
| Plasmodium falciparum | IC50 | = | 9900.0 | nM | 5.0 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 37122550 |
| Plasmodium falciparum | IC50 | = | 12000.0 | nM | 4.92 | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum W2 ass... | 37122550 |
| Plasmodium falciparum | IC50 | = | 26000.0 | nM | 4.58 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... | 37122550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37122550 | 10.1039/d2md00392a | ADMET | 12 |
| 37122550 | 10.1039/d2md00392a | Unchecked | 3 |
| 37122550 | 10.1039/d2md00392a | Plasmodium falciparum | 3 |
| 37122550 | 10.1039/d2md00392a | Plasmodium berghei | 2 |
| 9207944 | 10.1021/jm9605187 | Catechol O-methyltransferase | 1 |
| 37122550 | 10.1039/d2md00392a | HUVEC | 1 |
| 37122550 | 10.1039/d2md00392a | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine