Compound Detail
CHEMBL570404
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Basic Information
| ChEMBL ID | CHEMBL570404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCSSIFXYUYGMJU-GXDHUFHOSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
4.67
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.43 | 4.375 | 37000.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 37000.0 | nM | 4.43 | Cytotoxicity against human OE21 cells after 72 hrs by MTT assay | 21696954 |
| LoVo | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human LoVo cells after 72 hrs by MTT assay | 21696954 |
| SK-MEL-28 | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against human U373 cells after 72 hrs by MTT assay | 21696954 |
| A549 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21696954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19679472 | 10.1016/j.bmcl.2009.07.110 | Mus musculus | 5 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | NON-PROTEIN TARGET | 4 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | A549 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | PC-3 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | SK-MEL-28 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | LoVo | 1 |
Data from ChEMBL 36 via Core Engine