Compound Detail
CHEMBL5570195
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL5570195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEDDCLVPAXUXGI-USGWDKCYSA-N |
2
Targets
2
Activities
2
Assay Types
18
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1456.2
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.32
Kd 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | Kd | 9.74 | 9.74 | 0.2 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1350.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3880.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2140.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3520.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 673.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 12500.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 12.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.81 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.3 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 14.0 | % | Mus musculus |
| F | 21.0 | % | Rattus norvegicus |
| F | 7.2 | % | Macaca fascicularis |
| T1/2 | 5.98 | hr | Mus musculus |
| T1/2 | 4.16 | hr | Mus musculus |
| T1/2 | 5.57 | hr | Rattus norvegicus |
| T1/2 | 3.96 | hr | Rattus norvegicus |
| T1/2 | 8.14 | hr | Macaca fascicularis |
| T1/2 | 7.71 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | Kd | = | 0.18 | nM | 9.74 | Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for... | 38981216 |
| ASPC1 | IC50 | = | 4.8 | nM | 8.32 | Cytotoxicity against human AsPC1 cells assessed as reduction in cell viability i... | 38981216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38981216 | 10.1016/j.bmc.2024.117830 | ADMET | 26 |
| 38981216 | 10.1016/j.bmc.2024.117830 | Unchecked | 1 |
| 38981216 | 10.1016/j.bmc.2024.117830 | GTPase KRas | 1 |
| 38981216 | 10.1016/j.bmc.2024.117830 | ASPC1 | 1 |
Data from ChEMBL 36 via Core Engine