Compound Detail
CHEMBL3601668
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3601668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAFLOHSEBBJDEQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
2.96
ALogP
3
HBA
2
HBD
65.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 26226379 |
| HCT-116 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 26226379 |
| A549 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26226379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 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