Compound Detail
CHEMBL516585
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 | CHEMBL516585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOXKVAOVWLVYET-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.36
ALogP
6
HBA
1
HBD
98.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 19947600 |
| HCT-8 | IC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 19947600 |
| SF-295 | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | 19947600 |
| HL-60 | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19947600 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 1800.0 | nM | 5.75 | Activation of NQO1 in human A549 cells assessed as decrease in cell survival inc... | 27341379 |
| PBMC | IC50 | = | 5020.0 | nM | 5.3 | Cytotoxicity against human PBMC after 72 hrs by alamar blue assay | 19947600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19947600 | 10.1021/jm900865m | PBMC | 5 |
| 27341379 | 10.1016/j.ejmech.2016.06.019 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 18378461 | 10.1016/j.bmc.2008.03.032 | Trypanosoma cruzi | 1 |
| 19947600 | 10.1021/jm900865m | ADMET | 1 |
| 19947600 | 10.1021/jm900865m | SF-295 | 1 |
| 19947600 | 10.1021/jm900865m | HCT-8 | 1 |
| 19947600 | 10.1021/jm900865m | MDA-MB-435 | 1 |
| 19947600 | 10.1021/jm900865m | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine