Compound Detail
CHEMBL570493
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Basic Information
| ChEMBL ID | CHEMBL570493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTKFVZJKYFPMRV-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.84
ALogP
7
HBA
2
HBD
90.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.82 | 7.465 | 15.0 | 2 |
| HUVEC CHEMBL613979 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| A10 CHEMBL614513 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| M14 CHEMBL614317 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay | 19601594 |
| ADMET | IC50 | = | 15.0 | nM | 7.82 | Growth inhibition of HSMC | 19601594 |
| HUVEC | IC50 | = | 38.0 | nM | 7.42 | Growth inhibition of HUVEC | 19601594 |
| A10 | IC50 | = | 70.0 | nM | 7.16 | Growth inhibition of rat A10 cells | 19601594 |
| ADMET | IC50 | = | 78.0 | nM | 7.11 | Growth inhibition of Potorous tridactylus PtK2 cells | 19601594 |
| M14 | IC50 | = | 111.0 | nM | 6.96 | Cytotoxicity against human M14 cells after 48 hrs by MTT assay | 19601594 |
| U-937 | IC50 | = | 122.0 | nM | 6.91 | Cytotoxicity against human U937 cells after 48 hrs by MTT assay | 19601594 |
| HEK293 | IC50 | = | 128.0 | nM | 6.89 | Cytotoxicity against HEK293 cells after 48 hrs by MTT assay | 19601594 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of tubulin polymerization after 20 mins by spectrophotometry | 19601594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19601594 | 10.1021/jm900016t | Unchecked | 4 |
| 19601594 | 10.1021/jm900016t | MCF7 | 4 |
| 19601594 | 10.1021/jm900016t | HEK293 | 4 |
| 19601594 | 10.1021/jm900016t | M14 | 4 |
| 19601594 | 10.1021/jm900016t | U-937 | 3 |
| 19601594 | 10.1021/jm900016t | ADMET | 3 |
| 19601594 | 10.1021/jm900016t | HeLa | 2 |
| 19601594 | 10.1021/jm900016t | HCT-116 | 2 |
| 19601594 | 10.1021/jm900016t | A10 | 1 |
| 19601594 | 10.1021/jm900016t | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine