Compound Detail
CHEMBL1209496
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CNCCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1209496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDLOTPBPEFKMMQ-SQKWSBCUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
717.9
MW (Da)
2.88
ALogP
9
HBA
5
HBD
143.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.72
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.72 | 6.5033 | 190.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 1.2 | nM | 8.92 | Inhibition of Plasmodium falciparum plasmepsin-2 | 20634066 |
| Plasmodium falciparum | EC50 | = | 190.0 | nM | 6.72 | Antiplasmodial activity against Plasmodium falciparum D6 infected in human eryth... | 20634066 |
| Plasmodium falciparum | EC50 | = | 190.0 | nM | 6.72 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by ... | 24631188 |
| Plasmodium falciparum | EC50 | = | 860.0 | nM | 6.07 | Antimalarial activity against chloroquine, mefloquine and pyrimethamine-resistan... | 24631188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24631188 | 10.1016/j.bmcl.2014.02.051 | Plasmodium falciparum | 3 |
| 20634066 | 10.1016/j.bmcl.2010.06.099 | Plasmodium falciparum | 2 |
| 20634066 | 10.1016/j.bmcl.2010.06.099 | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine