Compound Detail
CHEMBL4751149
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CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=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 | CHEMBL4751149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHROVGBMQSTUEC-JRRPXCMVSA-N |
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1895.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9069.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9244.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 247.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 299.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 316.33 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 11.57 | hr | Rattus norvegicus |
| MRT | 9.04 | hr | Rattus norvegicus |
| T1/2 | 72.0 | hr | - |
| T1/2 | 24.18 | hr | Rattus norvegicus |
| T1/2 | 12.81 | hr | Rattus norvegicus |
| T1/2 | 7.03 | hr | Rattus norvegicus |
| Vd | 10.39 | L.kg-1 | Rattus norvegicus |
| Vd | 206.32 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 9.1 | nM | 8.04 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 32203786 |
| SW-620 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human SW-620 cells assessed as reduction in cell viability ... | 32203786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32203786 | 10.1016/j.ejmech.2020.112194 | ADMET | 27 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | HCT-116 | 5 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | SW-620 | 2 |
| 32203786 | 10.1016/j.ejmech.2020.112194 | Matrilysin | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine