Compound Detail
CHEMBL557892
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Basic Information
| ChEMBL ID | CHEMBL557892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGQOADNAJCCXEJ-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
3.67
ALogP
4
HBA
1
HBD
64.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.05 | 6.64 | 90.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| KB CHEMBL398 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human HL60 cells by MTT assay | 19719238 |
| HCT-116 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human HCT116 cells by MTT assay | 19719238 |
| NON-PROTEIN TARGET | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human Hep3B cells by MTT assay | 19719238 |
| Unchecked | IC50 | = | 580.0 | nM | 6.24 | Inhibition of tubulin polymerization | 19719238 |
| NON-PROTEIN TARGET | IC50 | = | 590.0 | nM | 6.23 | Cytotoxicity against human KBVIN cells by SRB assay | 19719238 |
| KB | IC50 | = | 1050.0 | nM | 5.98 | Cytotoxicity against human KB cells by SRB assay | 19719238 |
| DU-145 | IC50 | = | 1870.0 | nM | 5.73 | Cytotoxicity against human DU145 cells by SRB assay | 19719238 |
| A549 | IC50 | = | 2980.0 | nM | 5.53 | Cytotoxicity against human A549 cells by SRB assay | 19719238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719238 | 10.1021/jm900456w | Unchecked | 3 |
| 19719238 | 10.1021/jm900456w | NON-PROTEIN TARGET | 2 |
| 19719238 | 10.1021/jm900456w | HL-60 | 1 |
| 19719238 | 10.1021/jm900456w | HCT-116 | 1 |
| 19719238 | 10.1021/jm900456w | A549 | 1 |
| 19719238 | 10.1021/jm900456w | KB | 1 |
| 19719238 | 10.1021/jm900456w | DU-145 | 1 |
| 19719238 | 10.1021/jm900456w | HCC 2998 | 1 |
| 19719238 | 10.1021/jm900456w | KM12 | 1 |
| 19719238 | 10.1021/jm900456w | SF-539 | 1 |
| 19719238 | 10.1021/jm900456w | SNB-75 | 1 |
| 19719238 | 10.1021/jm900456w | SK-MEL-5 | 1 |
| 19719238 | 10.1021/jm900456w | IGROV-1 | 1 |
| 19719238 | 10.1021/jm900456w | OVCAR-3 | 1 |
Data from ChEMBL 36 via Core Engine