Compound Detail
CHEMBL349147
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Basic Information
| ChEMBL ID | CHEMBL349147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCTJHVLTAJTPBV-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
192.6
MW (Da)
2.19
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.6
IC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.2 | 5.07 | 6320.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.86 | 4.6567 | 13800.0 | 3 |
| WI-38 CHEMBL614391 | IC50 | 4.67 | 4.67 | 21580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | EC50 | = | 2500.0 | nM | 5.6 | Induction of ROS generation assessed as generation of H2O2 measured as oxidation... | - |
| HL-60 | IC50 | = | 6320.0 | nM | 5.2 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 30007564 |
| HL-60 | IC50 | = | 11480.0 | nM | 4.94 | Cytotoxicity against human HL60 cells after 24 hrs by MTT assay | 30007564 |
| Trypanosoma cruzi | IC50 | = | 12300.0 | nM | 4.91 | Trypanocidal activity against bloodstream form of Trypanosoma cruzi Y isolated f... | 22483633 |
| NON-PROTEIN TARGET | EC50 | = | 13800.0 | nM | 4.86 | Cytotoxicity against human THLE cells assessed as ATP depletion after 24 hrs by ... | - |
| NON-PROTEIN TARGET | EC50 | = | 21100.0 | nM | 4.68 | Cytotoxicity against human THLE cells assessed as ATP depletion after 4 hrs by C... | - |
| WI-38 | IC50 | = | 21580.0 | nM | 4.67 | Cytotoxicity against human WI38 cells after 48 hrs by MTT assay | 30007564 |
| NON-PROTEIN TARGET | EC50 | = | 37400.0 | nM | 4.43 | Cytotoxicity against human THLE cells assessed as ATP depletion after 72 hrs by ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00149K | NON-PROTEIN TARGET | 4 |
| 8576915 | 10.1021/jm9405147 | No relevant target | 2 |
| 30007564 | 10.1016/j.bmc.2018.07.010 | HL-60 | 2 |
| 8576915 | 10.1021/jm9405147 | ADMET | 1 |
| 22483633 | 10.1016/j.ejmech.2012.03.039 | Trypanosoma cruzi | 1 |
| 22483633 | 10.1016/j.ejmech.2012.03.039 | ADMET | 1 |
| 22483633 | 10.1016/j.ejmech.2012.03.039 | Unchecked | 1 |
| - | 10.1039/C3MD00149K | No relevant target | 1 |
| 30007564 | 10.1016/j.bmc.2018.07.010 | Unchecked | 1 |
| 30007564 | 10.1016/j.bmc.2018.07.010 | WI-38 | 1 |
| 30776695 | 10.1016/j.ejmech.2019.02.018 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine