Compound Detail
CHEMBL4211317
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Basic Information
| ChEMBL ID | CHEMBL4211317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTPMHEPJBYJWRX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
3.70
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 6.73 | 6.73 | 185.4 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 185.4 | nM | 6.73 | Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for... | 29111368 |
| Cysteine protease falcipain-2 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 29111368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111368 | 10.1016/j.bmc.2017.10.017 | Cysteine protease falcipain-2 | 2 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine