Compound Detail
CHEMBL4281516
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Basic Information
| ChEMBL ID | CHEMBL4281516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVKUQZZGAUSVGN-OTYYAQKOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.3
MW (Da)
6.23
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 30138803 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay | 30138803 |
| SW-620 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 30138803 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30138803 |
| A549 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30138803 |
| NHDF | IC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against NHDF after 72 hrs by MTT assay | 30138803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30138803 | 10.1016/j.ejmech.2018.08.039 | SW-620 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | A549 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | Unchecked | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | HT-1080 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | MCF7 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine