Compound Detail
CHEMBL294341
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COc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC)ccc3n1C)n2C
Basic Information
| ChEMBL ID | CHEMBL294341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACEXKVMSZJJLTI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
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 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Swiss 3T3 Mouse fibroblast proliferation | 8027985 |
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 |
Data from ChEMBL 36 via Core Engine