Compound Detail
CHEMBL1958389
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Basic Information
| ChEMBL ID | CHEMBL1958389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWSVQTKHUVTEQU-VZUCSPMQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
2.55
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 3300.0 | nM | 5.48 | Antitumor activity against human A2780 cells co-cultured with mesothelial cell m... | 22326395 |
| BXPC-3 | IC50 | = | 4200.0 | nM | 5.38 | Antitumor activity against human BxPC3 cells co-cultured with mesothelial cell m... | 22326395 |
| NON-PROTEIN TARGET | IC50 | = | 7600.0 | nM | 5.12 | Antitumor activity against human SU86 cells co-cultured with mesothelial cell mo... | 22326395 |
| SK-OV-3 | IC50 | = | 12900.0 | nM | 4.89 | Antitumor activity against human SKOV3 cells co-cultured with mesothelial cell m... | 22326395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22326395 | 10.1016/j.bmcl.2012.01.085 | A2780 | 3 |
| 22326395 | 10.1016/j.bmcl.2012.01.085 | SK-OV-3 | 3 |
| 22326395 | 10.1016/j.bmcl.2012.01.085 | NON-PROTEIN TARGET | 2 |
| 22326395 | 10.1016/j.bmcl.2012.01.085 | BXPC-3 | 2 |
| 22326395 | 10.1016/j.bmcl.2012.01.085 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine