Compound Detail
CHEMBL3288604
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Basic Information
| ChEMBL ID | CHEMBL3288604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHLDUCBWFXQHQZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
2.68
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 4.6 | 4.6 | 25230.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.41 | 4.41 | 38940.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.29 | 4.29 | 51200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.24 | 4.24 | 57900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human ME180 cells assessed as inhibition of cell viability ... | 24953027 |
| PC-3 | IC50 | = | 18200.0 | nM | 4.74 | Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... | 24953027 |
| MCF7 | IC50 | = | 24300.0 | nM | 4.61 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability a... | 24953027 |
| MDA-MB-453 | IC50 | = | 25230.0 | nM | 4.6 | Cytotoxicity against human MDA-MB-453 cells assessed as inhibition of cell viabi... | 24953027 |
| MDA-MB-231 | IC50 | = | 38940.0 | nM | 4.41 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... | 24953027 |
| HeLa | IC50 | = | 51200.0 | nM | 4.29 | Cytotoxicity against human HeLa cells assessed as inhibition of cell viability a... | 24953027 |
| HT-29 | IC50 | = | 57900.0 | nM | 4.24 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... | 24953027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24953027 | 10.1016/j.ejmech.2014.06.012 | NON-PROTEIN TARGET | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | MCF7 | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | HeLa | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | MDA-MB-453 | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | MDA-MB-231 | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | PC-3 | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | HT-29 | 1 |
| 24953027 | 10.1016/j.ejmech.2014.06.012 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine