Compound Detail
CHEMBL2180982
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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)CCC(=O)NCc4ccc(CN5C(=O)[C@@H]6CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]5C(=O)N6)cc4)[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 | CHEMBL2180982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POHCCPZJODTAKF-LTYRGGSKSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1566.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 8.62 | 7.97 | 2.4 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| U2OS CHEMBL615023 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23140358 | 10.1021/jm301058f | IGROV-1 | 2 |
| 23140358 | 10.1021/jm301058f | ADMET | 1 |
| 23140358 | 10.1021/jm301058f | MIA PaCa-2 | 1 |
| 23140358 | 10.1021/jm301058f | PANC-1 | 1 |
| 23140358 | 10.1021/jm301058f | SK-OV-3 | 1 |
| 23140358 | 10.1021/jm301058f | U2OS | 1 |
| 23140358 | 10.1021/jm301058f | Unchecked | 1 |
| 23140358 | 10.1021/jm301058f | Integrin alpha-V/beta-5 | 1 |
| 23140358 | 10.1021/jm301058f | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine