Compound Detail
CHEMBL407112
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Basic Information
| ChEMBL ID | CHEMBL407112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZSSSCGWUUMKKX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
3.70
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human HeLa cells after 72 hrs by sulforhodamine B assay | 25240702 |
| MDA-MB-231 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 25240702 |
| A549 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25240702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324762 | 10.1021/jm701447v | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | MDA-MB-231 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | A549 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine