Compound Detail
CHEMBL521680
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Basic Information
| ChEMBL ID | CHEMBL521680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWJXJHGWGVIVBQ-DUXPYHPUSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.73
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.39 | 5.085 | 4100.0 | 2 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Leishmania peruviana CHEMBL613215 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 4100.0 | nM | 5.39 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... | 19962891 |
| Leishmania braziliensis | IC50 | = | 8600.0 | nM | 5.07 | Antileishmanial activity against Leishmania braziliensis MHOM/PE/PER006 promasti... | 19962891 |
| Trypanosoma cruzi | IC50 | = | 9400.0 | nM | 5.03 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 in african green... | 18798609 |
| Leishmania amazonensis | IC50 | = | 16600.0 | nM | 4.78 | Antileishmanial activity against Leishmania amazonensis LMA CL1 amastigotes infe... | 19962891 |
| Leishmania peruviana | IC50 | = | 19700.0 | nM | 4.71 | Antileishmanial activity against Leishmania peruviana MHOM/PE/LCA08 promastigote... | 19962891 |
| Vero | IC50 | = | 25500.0 | nM | 4.59 | Cytotoxicity against african green monkey Vero cells by MTT assay | 18798609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962891 | 10.1016/j.bmcl.2009.11.033 | Leishmania amazonensis | 2 |
| 18798609 | 10.1021/jm800812k | K562 | 1 |
| 18798609 | 10.1021/jm800812k | PC-3 | 1 |
| 18798609 | 10.1021/jm800812k | HT-29 | 1 |
| 18798609 | 10.1021/jm800812k | M14 | 1 |
| 18798609 | 10.1021/jm800812k | MCF7 | 1 |
| 18798609 | 10.1021/jm800812k | DU-145 | 1 |
| 18798609 | 10.1021/jm800812k | NCI-H460 | 1 |
| 18798609 | 10.1021/jm800812k | NIH3T3 | 1 |
| 18798609 | 10.1021/jm800812k | Trypanosoma cruzi | 1 |
| 18798609 | 10.1021/jm800812k | Vero | 1 |
| 18798609 | 10.1021/jm800812k | Unchecked | 1 |
| 19962891 | 10.1016/j.bmcl.2009.11.033 | Unchecked | 1 |
| 19962891 | 10.1016/j.bmcl.2009.11.033 | ADMET | 1 |
| 19962891 | 10.1016/j.bmcl.2009.11.033 | Leishmania peruviana | 1 |
| 19962891 | 10.1016/j.bmcl.2009.11.033 | Leishmania braziliensis | 1 |
Data from ChEMBL 36 via Core Engine