Compound Detail
CHEMBL3331093
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Basic Information
| ChEMBL ID | CHEMBL3331093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHPSJGNNGCSCJS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
2.47
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.61 | 5.61 | 2450.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.81 | 4.81 | 15430.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human MCF7 cells after 72 hrs | 25127463 |
| NON-PROTEIN TARGET | IC50 | = | 530.0 | nM | 6.28 | Antiproliferative activity against human PC3 cells after 72 hrs | 25127463 |
| Trypanosoma cruzi | IC50 | = | 2450.0 | nM | 5.61 | Trypanocidal activity against epimastigote stage of Trypanosoma cruzi infected i... | 25127463 |
| MDA-MB-231 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs | 25127463 |
| Vero | IC50 | = | 15430.0 | nM | 4.81 | Cytotoxicity against african green monkey Vero cells by MTT assay | 25127463 |
| ADMET | IC50 | = | 22500.0 | nM | 4.65 | Antiproliferative activity against human dermal fibroblast cells after 72 hrs | 25127463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25127463 | 10.1016/j.bmc.2014.07.030 | Trypanosoma cruzi | 2 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MCF7 | 2 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Vero | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Unchecked | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | NON-PROTEIN TARGET | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MDA-MB-231 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | ADMET | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine