Compound Detail
CHEMBL5569313
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CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL5569313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKRASBLHKPMOJK-JLNUWYKLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
731.7
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| 20S proteasome CHEMBL3831201 | IC50 | 7.37 | 7.37 | 42.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.35 | 7.35 | 45.1 | 1 |
| BT-549 CHEMBL614072 | IC50 | 6.67 | 6.67 | 216.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.53 | 6.53 | 296.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated ... | 38039793 |
| 20S proteasome | IC50 | = | 42.6 | nM | 7.37 | Inhibition of 20S proteasome (unknown origin) using Suv-LLVY-AMC as substrate | 38039793 |
| MCF7 | IC50 | = | 45.1 | nM | 7.35 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 38039793 |
| BT-549 | IC50 | = | 216.1 | nM | 6.67 | Cytotoxicity against human BT-549 cells assessed as inhibition of cell growth in... | 38039793 |
| MDA-MB-231 | IC50 | = | 296.8 | nM | 6.53 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 38039793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38039793 | 10.1016/j.ejmech.2023.115943 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38039793 | 10.1016/j.ejmech.2023.115943 | 20S proteasome | 1 |
| 38039793 | 10.1016/j.ejmech.2023.115943 | BT-549 | 1 |
| 38039793 | 10.1016/j.ejmech.2023.115943 | MCF7 | 1 |
| 38039793 | 10.1016/j.ejmech.2023.115943 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine