Compound Detail
CHEMBL5402519
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C#CCN(C)C(=O)OC[C@H]1CC[C@@]2(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)CCCN12
Basic Information
| ChEMBL ID | CHEMBL5402519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCXQYFTUYBPCBB-WLELXJDQSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
707.8
MW (Da)
4.83
ALogP
10
HBA
2
HBD
116.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.59
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 25.5 | nM | 7.59 | Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... | 37921024 |
| ASPC1 | IC50 | = | 39.4 | nM | 7.41 | Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... | 37921024 |
| AGS | IC50 | = | 59.3 | nM | 7.23 | Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... | 37921024 |
| ASPC1 | IC50 | = | 207.0 | nM | 6.68 | Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... | 37921024 |
| A549 | IC50 | = | 1759.0 | nM | 5.75 | Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... | 37921024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ASPC1 | 2 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | AGS | 2 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | A549 | 2 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | NCI-H1299 | 2 |
Data from ChEMBL 36 via Core Engine