Compound Detail
CHEMBL1733454
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Basic Information
| ChEMBL ID | CHEMBL1733454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTNRXSKHWJUPPW-XYOKQWHBSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.22
ALogP
5
HBA
1
HBD
97.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.58
EC50 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.74 | 6.74 | 183.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.58 | 5.122 | 2610.0 | 5 |
| ADMET CHEMBL612558 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 183.0 | nM | 6.74 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Trypanosoma cruzi | IC50 | = | 2610.0 | nM | 5.58 | Antitrypanosomal activity against Trypanosoma cruzi Y Tc2 amastigotes infected i... | 29247858 |
| Trypanosoma cruzi | IC50 | = | 7580.0 | nM | 5.12 | Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... | 29247858 |
| Trypanosoma cruzi | IC50 | = | 9720.0 | nM | 5.01 | Anti-trypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 epimastigote... | 25899337 |
| Trypanosoma cruzi | IC50 | = | 10240.0 | nM | 4.99 | Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigote forms assess... | 25899337 |
| Trypanosoma cruzi | IC50 | = | 12200.0 | nM | 4.91 | Anti-trypanosomal activity against Trypanosoma cruzi Bug 2149 cl10 epimastigote ... | 25899337 |
| ADMET | IC50 | = | 99000.0 | nM | 4.0 | Cytotoxicity against human LL24 cells assessed as inhibition of cell growth afte... | 25899337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25899337 | 10.1016/j.ejmech.2015.03.066 | Trypanosoma cruzi | 8 |
| 29247858 | 10.1016/j.ejmech.2017.12.011 | Trypanosoma cruzi | 5 |
| 25899337 | 10.1016/j.ejmech.2015.03.066 | Unchecked | 3 |
| 25899337 | 10.1016/j.ejmech.2015.03.066 | ADMET | 1 |
| 29247858 | 10.1016/j.ejmech.2017.12.011 | U2OS | 1 |
| 29247858 | 10.1016/j.ejmech.2017.12.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine