Compound Detail
CHEMBL3356386
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Cl.c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL3356386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWGQTOCUOHAFOJ-OSTYKXRUSA-N |
| Parent Compound | CHEMBL3547658 |
| Active Moiety | CHEMBL3547658 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
8.35
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania braziliensis CHEMBL612878 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.68 | 6.625 | 210.0 | 2 |
| Leishmania tropica CHEMBL612881 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania braziliensis | IC50 | = | 170.0 | nM | 6.77 | Antileishmanial activity against Leishmania braziliensis MHOM/IT/2006/ISS2848 pr... | 25497962 |
| Plasmodium falciparum | IC50 | = | 210.0 | nM | 6.68 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 25497962 |
| Leishmania tropica | IC50 | = | 220.0 | nM | 6.66 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 25497962 |
| Plasmodium falciparum | IC50 | = | 270.0 | nM | 6.57 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 25497962 |
| Leishmania infantum | IC50 | = | 370.0 | nM | 6.43 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 25497962 |
| ADMET | IC50 | = | 1230.0 | nM | 5.91 | Cytotoxicity against HMEC1 cells after 72 hrs by MTT assay | 25497962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25497962 | 10.1016/j.bmc.2014.11.028 | Unchecked | 5 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Plasmodium falciparum | 3 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania infantum | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania tropica | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania braziliensis | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine