Compound Detail
CHEMBL3105168
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Basic Information
| ChEMBL ID | CHEMBL3105168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQVTVTGQSWPKQE-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.56
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Kd 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 5.88 | 5.88 | 1320.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 7.0 | nM | 8.15 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes ... | 31706668 |
| U2OS | IC50 | = | 150.0 | nM | 6.82 | Cytotoxicity against human U2OS cells assessed as cell growth inhibition | 31706668 |
| HEK-293T | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human HEK293T cells assessed as cell growth inhibition | 31706668 |
| Sterol 14-alpha demethylase | Kd | = | 1320.0 | nM | 5.88 | Binding affinity to full length Trypanosoma cruzi Tulahuen C4 C-terminal His-tag... | 31706668 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiprotozoal activity against Plasmodium falciparum NF54 assessed as reduction ... | 31706668 |
| Trypanosoma brucei rhodesiense | IC50 | = | 32000.0 | nM | 4.5 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 amastigote... | 31706668 |
| Sterol 14-alpha demethylase | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of Trypanosoma cruzi Tulahuen C4 CYP51 expressed in Escherichia coli ... | 31706668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31706668 | 10.1016/j.bmcl.2019.126778 | No relevant target | 3 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | ADMET | 3 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Sterol 14-alpha demethylase | 2 |
| 24387866 | 10.1016/j.bmc.2013.12.028 | Unchecked | 1 |
| 24387866 | 10.1016/j.bmc.2013.12.028 | NON-PROTEIN TARGET | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Plasmodium falciparum | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Trypanosoma brucei rhodesiense | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Leishmania donovani | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Toxoplasma gondii | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Trypanosoma cruzi | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | HFF | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | U2OS | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | HEK-293T | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine