Compound Detail
CHEMBL1939368
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Basic Information
| ChEMBL ID | CHEMBL1939368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYCLXIQEHQSLKK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.61
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 8.2 | 6.7 | 6.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.2 | 5.18 | 6300.0 | 2 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 6.3 | nM | 8.2 | Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for... | 29111368 |
| Unchecked | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of Plasmodium falciparum DHFR assessed as oxidation of NADPH to NADP+... | 22192590 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of Plasmodium falciparum DHFR | 29111368 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate... | 22192590 |
| Cysteine protease falcipain-2 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Plasmodium falciparum FP2 | 29111368 |
| Cysteine protease falcipain-2 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 29111368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22192590 | 10.1016/j.bmcl.2011.12.011 | Plasmodium berghei | 7 |
| 22192590 | 10.1016/j.bmcl.2011.12.011 | Unchecked | 6 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Cysteine protease falcipain-2 | 3 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 3 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine