Compound Detail
CHEMBL4746795
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Basic Information
| ChEMBL ID | CHEMBL4746795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOFKUEGPNDWFFC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
2.47
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR... | 32305784 |
| HCT-116 | IC50 | = | 5340.0 | nM | 5.27 | Antiproliferative activity against human HCT116 cells harboring KRAS G13D mutant... | 32305784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32305784 | 10.1016/j.ejmech.2020.112271 | MDA-MB-231 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | HCT-116 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | A549 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | Vero | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | L02 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine