Compound Detail
CHEMBL3600612
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Basic Information
| ChEMBL ID | CHEMBL3600612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPEUTIZWTJNPMW-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
2.67
ALogP
4
HBA
3
HBD
85.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.22 | 6.0975 | 60.0 | 4 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human Bel7404 cells after 72 hrs by MTT assay | 26226379 |
| MDA-MB-435 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 26226379 |
| PC-3 | IC50 | = | 840.0 | nM | 6.08 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 26226379 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human SKHEP1 cells after 72 hrs by MTT assay | 26226379 |
| HCT-116 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 26226379 |
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human MV-3 cells after 72 hrs by MTT assay | 26226379 |
| A549 | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26226379 |
| NON-PROTEIN TARGET | IC50 | = | 5150.0 | nM | 5.29 | Cytotoxicity against human SW579 cells after 72 hrs by MTT assay | 26226379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26226379 | 10.1021/acs.jmedchem.5b00910 | NON-PROTEIN TARGET | 4 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | HCT-116 | 2 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | A549 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | MDA-MB-435 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | PC-3 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | NCI-H446 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | K562 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | DNA topoisomerase 1 | 1 |
| 26226379 | 10.1021/acs.jmedchem.5b00910 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine