Compound Detail
CHEMBL512688
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Basic Information
| ChEMBL ID | CHEMBL512688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBHYQRDRGVPQAU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL231594 |
| Active Moiety | CHEMBL231594 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
3.93
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| ZR-75-1 CHEMBL614393 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| KB CHEMBL398 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ZR-75-1 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human ZR751cells by SRB microtiter plate assay | 17585747 |
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against multidrug resistant human KB-Vin cells by SRB microtiter pl... | 17585747 |
| DU-145 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human DU145 cells by SRB microtiter plate assay | 17585747 |
| A549 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human A549 cells by SRB microtiter plate assay | 17585747 |
| KB | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human KB cells by SRB microtiter plate assay | 17585747 |
| A549 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human A549 cells | 20187635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17585747 | 10.1021/jm061366a | A549 | 2 |
| 19284764 | 10.1021/jm801344j | NON-PROTEIN TARGET | 2 |
| 17585747 | 10.1021/jm061366a | KB | 1 |
| 17585747 | 10.1021/jm061366a | DU-145 | 1 |
| 17585747 | 10.1021/jm061366a | ZR-75-1 | 1 |
| 17585747 | 10.1021/jm061366a | NON-PROTEIN TARGET | 1 |
| 20187635 | 10.1021/np900821e | A549 | 1 |
Data from ChEMBL 36 via Core Engine