Compound Detail
CHEMBL300734
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Basic Information
| ChEMBL ID | CHEMBL300734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCWFDUAJFIKIAR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.96
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.22 | 7.195 | 60.0 | 2 |
| 1A9 CHEMBL614075 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A9 CHEMBL614518 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.66 | 5.66 | 2187.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 60.0 | nM | 7.22 | The compound was tested for its cytotoxic concentration required to inhibit the ... | 12270161 |
| 1A9 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against ovarian cancer cell line (1A-9) of humans was determined | 12270161 |
| KB | IC50 | = | 68.0 | nM | 7.17 | The compound was tested for its cytotoxic concentration required to inhibit the ... | 12270161 |
| A9 | IC50 | = | 78.0 | nM | 7.11 | Cytotoxicity against Beta- tubulin mutant expressing A9-PTX10 cell line of human... | 12270161 |
| Tubulin alpha chain | IC50 | = | 2187.76 | nM | 5.66 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270161 | 10.1016/s0960-894x(02)00635-2 | KB | 2 |
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
| 12270161 | 10.1016/s0960-894x(02)00635-2 | 1A9 | 1 |
| 12270161 | 10.1016/s0960-894x(02)00635-2 | A9 | 1 |
Data from ChEMBL 36 via Core Engine