Compound Detail
CHEMBL475258
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COc1ccc(CSCCN(CCSCc2ccc(OC)cc2)CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL475258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQJBCORTYFKCDN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
3.19
ALogP
8
HBA
3
HBD
116.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HaCaT CHEMBL614392 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 3000.0 | nM | 5.52 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay | 18640746 |
| HeLa | IC50 | = | 4000.0 | nM | 5.4 | Growth inhibition of human HeLa cells after 72 hrs by MTT assay | 18640746 |
| HaCaT | IC50 | = | 9000.0 | nM | 5.05 | Growth inhibition of human HaCaT cells after 72 hrs by MTT assay | 18640746 |
| SW-620 | IC50 | = | 70000.0 | nM | 4.16 | Growth inhibition of human SW620 cells after 72 hrs by MTT assay | 18640746 |
| NCI-H460 | IC50 | = | 76000.0 | nM | 4.12 | Growth inhibition of human H460 cells after 72 hrs by MTT assay | 18640746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640746 | 10.1016/j.ejmech.2008.06.002 | HeLa | 13 |
| 18640746 | 10.1016/j.ejmech.2008.06.002 | MIA PaCa-2 | 1 |
| 18640746 | 10.1016/j.ejmech.2008.06.002 | SW-620 | 1 |
| 18640746 | 10.1016/j.ejmech.2008.06.002 | MCF7 | 1 |
| 18640746 | 10.1016/j.ejmech.2008.06.002 | NCI-H460 | 1 |
| 18640746 | 10.1016/j.ejmech.2008.06.002 | HaCaT | 1 |
Data from ChEMBL 36 via Core Engine