Compound Detail
CHEMBL4557136
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Basic Information
| ChEMBL ID | CHEMBL4557136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVRIELMKYHEPSO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595762 |
| Active Moiety | CHEMBL4595762 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
5.10
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Ki 3 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.75 | 8.2 | 1.8 | 2 |
| Dihydrofolate reductase CHEMBL202 | Ki | 7.56 | 7.56 | 27.3 | 1 |
| Vero CHEMBL391 | IC50 | 5.3 | 5.3 | 4960.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.21 | 5.19 | 6150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.78 | nM | 8.75 | Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas... | 31685330 |
| Unchecked | Ki | = | 22.44 | nM | 7.65 | Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59... | 31685330 |
| Dihydrofolate reductase | Ki | = | 27.27 | nM | 7.56 | Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ... | 31685330 |
| Vero | IC50 | = | 4960.0 | nM | 5.3 | Cytotoxicity against African green monkey Vero cells by sulforhodamine B assay | 31685330 |
| Plasmodium falciparum | IC50 | = | 6150.0 | nM | 5.21 | Antimalarial activity against pyrimethamine-resistant Plasmodium falciparum V1/S... | 31685330 |
| Plasmodium falciparum | IC50 | = | 6730.0 | nM | 5.17 | Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... | 31685330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31685330 | 10.1016/j.bmc.2019.115158 | Unchecked | 9 |
| 31685330 | 10.1016/j.bmc.2019.115158 | Plasmodium falciparum | 4 |
| 31685330 | 10.1016/j.bmc.2019.115158 | Dihydrofolate reductase | 1 |
| 31685330 | 10.1016/j.bmc.2019.115158 | Vero | 1 |
Data from ChEMBL 36 via Core Engine