Compound Detail
CHEMBL4856668
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O=C(CC12CC3CC(CC(C3)C1)C2)NCCCCOc1ccc(-c2cc3c(s2)C(=O)C(=O)NC3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4856668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVPPLHSWBAHCGH-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.75
ALogP
6
HBA
2
HBD
101.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.94
IC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein tyrosine phosphatase type IVA 3 CHEMBL4162 | IC50 | 5.18 | 5.18 | 6590.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein tyrosine phosphatase type IVA 3 | IC50 | = | 6590.0 | nM | 5.18 | Inhibition of recombinant human PTP4A3 | 34089839 |
| MDA-MB-231 | EC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34089839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34089839 | 10.1016/j.bmcl.2021.128167 | Protein tyrosine phosphatase type IVA 3 | 1 |
| 34089839 | 10.1016/j.bmcl.2021.128167 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine