Compound Detail
CHEMBL5280533
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C[C@@H](Nc1ncnc2c1cc(-c1ccncc1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5280533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOELFFWKQVYZKX-GFCCVEGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
4.16
ALogP
7
HBA
2
HBD
98.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 7.15 | 7.15 | 70.5 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.13 | 7.13 | 74.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Son of sevenless homolog 1 | IC50 | = | 70.5 | nM | 7.15 | Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D ac... | 36793426 |
| MIA PaCa-2 | IC50 | = | 74.8 | nM | 7.13 | 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