Compound Detail
CHEMBL5565237
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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)N2CCCCC2)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 | CHEMBL5565237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHWXAQUFULYNLN-OTTJVQKVSA-N |
2
Targets
2
Activities
2
Assay Types
18
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1454.2
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Kd 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | Kd | 9.33 | 9.33 | 0.5 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3270.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7970.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5770.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1590.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 10700.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 5.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 2.13 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.81 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 16.0 | % | Mus musculus |
| F | 5.7 | % | Rattus norvegicus |
| F | 11.0 | % | Macaca fascicularis |
| T1/2 | 8.62 | hr | Mus musculus |
| T1/2 | 6.46 | hr | Mus musculus |
| T1/2 | 6.23 | hr | Rattus norvegicus |
| T1/2 | 3.95 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Macaca fascicularis |
| T1/2 | 8.65 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | Kd | = | 0.47 | nM | 9.33 | Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for... | 38981216 |
| ASPC1 | IC50 | = | 18.0 | nM | 7.75 | 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