Compound Detail
CHEMBL2171560
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Basic Information
| ChEMBL ID | CHEMBL2171560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEDCDPVDIRYICE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
6.23
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.55 | 5.445 | 2800.0 | 2 |
| HEK-293T CHEMBL3706568 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against mouse Sarcoma 180 cells after 24 to 72 hrs by MTT assay | 22520257 |
| NON-PROTEIN TARGET | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay | 22520257 |
| HEK-293T | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human 293T cells after 24 to 72 hrs by MTT assay | 22520257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22520257 | 10.1016/j.bmcl.2012.03.077 | Molecular identity unknown | 12 |
| 22520257 | 10.1016/j.bmcl.2012.03.077 | HeLa S3 | 2 |
| 22520257 | 10.1016/j.bmcl.2012.03.077 | NON-PROTEIN TARGET | 2 |
| 22520257 | 10.1016/j.bmcl.2012.03.077 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine