Compound Detail
CHEMBL1089322
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Basic Information
| ChEMBL ID | CHEMBL1089322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFNUTEMVQGLDAG-ZVBGSRNCSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.73
ALogP
7
HBA
2
HBD
79.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.14
Ki 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 5011.87 | nM | 5.3 | Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2... | 22563707 |
| Leishmania amazonensis | IC50 | = | 7200.0 | nM | 5.14 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... | 20356752 |
| Vero | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against african green monkey Vero cells after 72 hrs by MTS assay | 20356752 |
| Trypanosoma cruzi | IC50 | = | 17500.0 | nM | 4.76 | Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... | 20356752 |
| ADMET | IC50 | = | 23800.0 | nM | 4.62 | Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... | 20356752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20356752 | 10.1016/j.bmc.2010.03.018 | Unchecked | 2 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | Trypanosoma cruzi | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | Mycobacterium tuberculosis | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | Leishmania amazonensis | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | NIH3T3 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | NCI-H460 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | DU-145 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | MCF7 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | M14 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | HT-29 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | K562 | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | Vero | 1 |
| 20356752 | 10.1016/j.bmc.2010.03.018 | ADMET | 1 |
| 22563707 | 10.1021/jm300280e | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine