Compound Detail
CHEMBL475523
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Basic Information
| ChEMBL ID | CHEMBL475523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXRSOYCNABLYMF-UNZYHPAISA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
432.1
MW (Da)
6.43
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.38
EC50 1 meas. best 4.31
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.04 | 5.04 | 9190.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.91 | 4.91 | 12240.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.87 | 4.87 | 13550.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 4200.0 | nM | 5.38 | Antiparasitic activity against promastigote form of Leishmania amazonensis MHOM/... | 29920454 |
| HT-29 | IC50 | = | 9190.0 | nM | 5.04 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 12240.0 | nM | 4.91 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
| PC-3 | IC50 | = | 13550.0 | nM | 4.87 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| Trypanosoma cruzi | IC50 | = | 29300.0 | nM | 4.53 | Antiparasitic activity against epimastigote form of Trypanosoma cruzi Y assessed... | 29920454 |
| Trypanosoma cruzi | EC50 | = | 49000.0 | nM | 4.31 | Antiparasitic activity against trypomastigote form of Trypanosoma cruzi assessed... | 29920454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0780-4 | Unchecked | 3 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Unchecked | 3 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Mycobacterium tuberculosis | 2 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Trypanosoma cruzi | 2 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Sporothrix schenckii | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Trichophyton mentagrophytes | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Escherichia coli | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Pseudomonas aeruginosa | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Staphylococcus aureus | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Klebsiella pneumoniae | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Vero | 1 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine