Compound Detail
CHEMBL605320
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Basic Information
| ChEMBL ID | CHEMBL605320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SETATRHSLPECHQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.61
ALogP
4
HBA
2
HBD
53.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human HeLa cells by MTT assay | 20171108 |
| A549 | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against human A549 cells by MTT assay | 20171108 |
| NON-PROTEIN TARGET | IC50 | = | 1290.0 | nM | 5.89 | Antiproliferative activity against human SKHep cells by MTT assay | 20171108 |
| PC-3 | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human PC3 cells by MTT assay | 20171108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20171108 | 10.1016/j.bmc.2010.01.033 | HeLa | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | A549 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | NON-PROTEIN TARGET | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | PC-3 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | Detroit 551 | 1 |
| - | 10.1007/s00044-013-0547-y | Cyclin-dependent kinase 5 | 1 |
| - | 10.1007/s00044-013-0547-y | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine