Compound Detail
CHEMBL376845
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Basic Information
| ChEMBL ID | CHEMBL376845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VADRSGILUPVRJF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
7.14
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.63 | 18000.0 | 2 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.58 | 4.58 | 26260.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-28 | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of human SK-MEL-28 cells by MTT assay | 24374273 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of human Hs683 cells by MTT assay | 24374273 |
| HL-60 | IC50 | = | 26260.0 | nM | 4.58 | Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay | 17249647 |
| LoVo | IC50 | = | 27000.0 | nM | 4.57 | Growth inhibition of human LoVo cells by MTT assay | 24374273 |
| PC-3 | IC50 | = | 27000.0 | nM | 4.57 | Growth inhibition of human PC3 cells by MTT assay | 24374273 |
| NON-PROTEIN TARGET | IC50 | = | 31000.0 | nM | 4.51 | Growth inhibition of human U373 cells by MTT assay | 24374273 |
| A549 | IC50 | = | 35000.0 | nM | 4.46 | Growth inhibition of human A549 cells by MTT assay | 24374273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24374273 | 10.1016/j.bmcl.2013.12.049 | NON-PROTEIN TARGET | 2 |
| 17249647 | 10.1021/jm060849b | No relevant target | 1 |
| 17249647 | 10.1021/jm060849b | HL-60 | 1 |
| 24374273 | 10.1016/j.bmcl.2013.12.049 | No relevant target | 1 |
| 24374273 | 10.1016/j.bmcl.2013.12.049 | LoVo | 1 |
| 24374273 | 10.1016/j.bmcl.2013.12.049 | PC-3 | 1 |
| 24374273 | 10.1016/j.bmcl.2013.12.049 | SK-MEL-28 | 1 |
| 24374273 | 10.1016/j.bmcl.2013.12.049 | A549 | 1 |
Data from ChEMBL 36 via Core Engine