Compound Detail
CHEMBL4442478
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4442478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXFCOJSNQNWADO-GWYSWULDSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
3932.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| MCF7/PTX CHEMBL4483255 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.26 | 5.26 | 5490.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.34 | 4.34 | 45210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1390.0 | nM | 5.86 | Cytotoxicity against human MCF7 cells incubated for 48 hrs by MTT assay | 30913525 |
| A2780 | IC50 | = | 1420.0 | nM | 5.85 | Cytotoxicity against human A2780 cells incubated for 48 hrs by MTT assay | 30913525 |
| MCF7/PTX | IC50 | = | 2920.0 | nM | 5.54 | Cytotoxicity against human MCF7/PTX cells incubated for 48 hrs by MTT assay | 30913525 |
| K562 | IC50 | = | 3850.0 | nM | 5.42 | Cytotoxicity against human K562 cells incubated for 48 hrs by MTT assay | 30913525 |
| SK-OV-3 | IC50 | = | 5490.0 | nM | 5.26 | Cytotoxicity against human SKOV3 cells incubated for 48 hrs by MTT assay | 30913525 |
| HUVEC | IC50 | = | 45210.0 | nM | 4.34 | Cytotoxicity against HUVEC incubated for 48 hrs by MTT assay | 30913525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30913525 | 10.1016/j.ejmech.2019.03.031 | MCF7/PTX | 32 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | ADMET | 2 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | MCF7 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | K562 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | A2780 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | SK-OV-3 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | HUVEC | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | Erythrocyte | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | Tubulin | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | Unchecked | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine