Compound Detail
CHEMBL3600623
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Basic Information
| ChEMBL ID | CHEMBL3600623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQICASVICNOXOP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
4.62
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.54 | 4.54 | 29100.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26226379 |
| HCT-116 | IC50 | = | 29100.0 | nM | 4.54 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 26226379 |
| MDA-MB-435 | IC50 | = | 38800.0 | nM | 4.41 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 26226379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26226379 | 10.1021/acs.jmedchem.5b00910 | DNA topoisomerase 1 | 2 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | A549 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | HCT-116 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine