Compound Detail
CHEMBL1091972
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Basic Information
| ChEMBL ID | CHEMBL1091972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQUHPYPOAXEOL-ZVBGSRNCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
4.78
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 1300.0 | nM | 5.89 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... | 20356752 |
| ADMET | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... | 20356752 |
| Vero | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against african green monkey Vero cells after 72 hrs by MTS assay | 20356752 |
| Trypanosoma cruzi | IC50 | = | 9300.0 | nM | 5.03 | Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... | 20356752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20356752 | 10.1016/j.bmc.2010.03.018 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine