Compound Detail
CHEMBL268356
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Basic Information
| ChEMBL ID | CHEMBL268356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOIZYLPTQAKUHQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
1.05
ALogP
7
HBA
2
HBD
106.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.63
EC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.83 | 6.83 | 147.7 | 1 |
| Dihydrofolate reductase CHEMBL1926 | Ki | 5.63 | 5.63 | 2344.2 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 147.7 | nM | 6.83 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Dihydrofolate reductase | Ki | = | 2344.23 | nM | 5.63 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Dihydrofolate reductase | Ki | = | 6309.57 | nM | 5.2 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6796688 | 10.1021/jm00144a010 | Lacticaseibacillus casei | 2 |
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 1 |
| 3599028 | 10.1021/jm00390a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 6737433 | 10.1021/jm00373a016 | Dihydrofolate reductase | 1 |
| 6796688 | 10.1021/jm00144a010 | Dihydrofolate reductase | 1 |
| 6864738 | 10.1021/jm00361a012 | Dihydrofolate reductase | 1 |
| 7057420 | 10.1021/jm00344a012 | L5178Y | 1 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine