Compound Detail
CHEMBL93001
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Basic Information
| ChEMBL ID | CHEMBL93001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZPCXRZSRCSFOL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
207.2
MW (Da)
0.23
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.06
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 7.06 | 6.6533 | 88.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.51 | 5.76 | 312.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 88.0 | nM | 7.06 | Inhibition constant against Plasmodium falciparum dihydrofolate reductase | 15293997 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 270.0 | nM | 6.57 | Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... | 10893311 |
| Plasmodium falciparum | IC50 | = | 312.0 | nM | 6.51 | Inhibition of Plasmodium falciparum T9/94 mutant | 10893311 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 469.0 | nM | 6.33 | Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci... | 10893311 |
| Plasmodium falciparum | IC50 | = | 9661.0 | nM | 5.01 | Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 | 10893311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893311 | 10.1021/jm0009181 | Bifunctional dihydrofolate reductase-thymidylate synthase | 6 |
| 10893311 | 10.1021/jm0009181 | Plasmodium falciparum | 2 |
| 15293997 | 10.1021/jm040769c | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine