Compound Detail
CHEMBL3600931
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Basic Information
| ChEMBL ID | CHEMBL3600931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVLMJLBOLHZEAA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
3.38
ALogP
4
HBA
3
HBD
76.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.85 | 6.2067 | 140.0 | 3 |
| A549 CHEMBL392 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human MV-3 cells after 72 hrs by MTT assay | 26226379 |
| NON-PROTEIN TARGET | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human SKHEP1 cells after 72 hrs by MTT assay | 26226379 |
| A549 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26226379 |
| NON-PROTEIN TARGET | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human SW579 cells after 72 hrs by MTT assay | 26226379 |
| NCI-H446 | IC50 | = | 16600.0 | nM | 4.78 | Cytotoxicity against human NCI-H446 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 | DNA topoisomerase 1 | 3 |
| 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 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine