Compound Detail
CHEMBL5286601
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CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)ncnc3n(C)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL5286601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJZSCHYGDQYBHR-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
100.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 7.13 | 7.13 | 73.4 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Son of sevenless homolog 1 | IC50 | = | 73.4 | nM | 7.13 | Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D ac... | 36793426 |
| MIA PaCa-2 | IC50 | = | 156.0 | nM | 6.81 | Antiproliferative activity against human MIA PaCa-2 cells harboring G12C mutant ... | 36793426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36793426 | 10.1021/acsmedchemlett.2c00490 | MIA PaCa-2 | 2 |
| 36793426 | 10.1021/acsmedchemlett.2c00490 | Son of sevenless homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine