Compound Detail
CHEMBL84108
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Basic Information
| ChEMBL ID | CHEMBL84108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMWVEFVCYFWEAK-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
3.39
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.77
IC50 2 meas. best 6.18
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.18 | 6.07 | 660.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.11 | 6.06 | 782.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 17.0 | nM | 7.77 | Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-l... | 18205293 |
| Dihydrofolate reductase | Ki | = | 130.0 | nM | 6.89 | Inhibition constant against Dihydrofolate reductase | 12852950 |
| Dihydrofolate reductase | IC50 | = | 660.0 | nM | 6.18 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihy... | 12852950 |
| Plasmodium falciparum | EC50 | = | 782.0 | nM | 6.11 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 972.0 | nM | 6.01 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Dihydrofolate reductase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dih... | 12852950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852950 | 10.1016/s0960-894x(03)00480-3 | Dihydrofolate reductase | 4 |
| 18205293 | 10.1021/jm061475p | Unchecked | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 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