Compound Detail
CHEMBL3331077
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Basic Information
| ChEMBL ID | CHEMBL3331077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMIKDVDWUVCNNR-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.82 | 5.75 | 1500.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell surviv... | 34303812 |
| MCF7 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 34303812 |
| MDA-MB-231 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34303812 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human H357 cells assessed as reduction in cell viability in... | 34303812 |
| HEK-293T | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... | 34303812 |
| MCF-10A | IC50 | = | 90000.0 | nM | 4.05 | Cytotoxicity against human MCF-10A cells | 34303812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34303812 | 10.1016/j.bmcl.2021.128274 | MDA-MB-231 | 25 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | Unchecked | 8 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Trypanosoma cruzi | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Vero | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | NON-PROTEIN TARGET | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MCF7 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MDA-MB-231 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | ADMET | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | HEK-293T | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | MCF7 | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine