Compound Detail
CHEMBL539380
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Basic Information
| ChEMBL ID | CHEMBL539380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXHCLVXECDRCGI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
4.14
ALogP
4
HBA
1
HBD
51.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human Hep3B cells by MTT assay | 19719238 |
| HCT-116 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human HCT116 cells by MTT assay | 19719238 |
| HL-60 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human HL60 cells by MTT assay | 19719238 |
| Unchecked | IC50 | = | 760.0 | nM | 6.12 | Inhibition of tubulin polymerization | 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 |
Data from ChEMBL 36 via Core Engine