Compound Detail
CHEMBL4790975
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CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4790975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUMVLFPZCSBGKE-CWWLNQNJSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1835.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 72.0 | hr | - |
| T1/2 | 11.97 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 11.3 | nM | 7.95 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 32203786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32203786 | 10.1016/j.ejmech.2020.112194 | SW-620 | 1 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | HCT-116 | 1 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | CCD-18Co | 1 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | HEK293 | 1 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | Unchecked | 1 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine