Compound Detail
CHEMBL294205
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COc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC)cccc3n1C)n2C
Basic Information
| ChEMBL ID | CHEMBL294205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCAHNIWHTWDORH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
7.99
ALogP
8
HBA
2
HBD
86.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 5.72 | 5.72 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of Swiss 3T3 Mouse fibroblast proliferation | 8027985 |
| NIH3T3 | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferative activity against mouse Swiss-3T3 cells assessed as cell growth... | 34864496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027985 | 10.1021/jm00039a016 | Epidermal growth factor receptor | 1 |
| 8027985 | 10.1021/jm00039a016 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 8027985 | 10.1021/jm00039a016 | NIH3T3 | 1 |
| 34864496 | 10.1016/j.bmc.2021.116534 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine