Compound Detail
CHEMBL573506
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CCN(CCNC(=O)[C@@H](N)[C@@H](C)O)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Basic Information
| ChEMBL ID | CHEMBL573506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXJCULJANWWDNP-CMJOXMDJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.0
MW (Da)
2.98
ALogP
7
HBA
5
HBD
123.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.33 | 6.09 | 47.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| KB CHEMBL398 | IC50 | 4.26 | 4.26 | 54400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 47.0 | nM | 7.33 | Antimalarial activity against chloroquine-susceptible Plasmodium falciparum 3D7 ... | 19811859 |
| Plasmodium falciparum | IC50 | = | 14100.0 | nM | 4.85 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 19811859 |
| Leishmania donovani | IC50 | = | 15300.0 | nM | 4.82 | Antileishmanial activity against Leishmania donovani MHOM/ET/ 67/HU3 amastigote ... | 19811859 |
| KB | IC50 | = | 54400.0 | nM | 4.26 | Cytotoxicity against human KB cells after 72 hrs by Alamar blue assay | 19811859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19811859 | 10.1016/j.ejmech.2009.09.012 | Plasmodium falciparum | 2 |
| 19811859 | 10.1016/j.ejmech.2009.09.012 | Leishmania donovani | 1 |
| 19811859 | 10.1016/j.ejmech.2009.09.012 | KB | 1 |
Data from ChEMBL 36 via Core Engine