Compound Detail
CHEMBL8939
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Basic Information
| ChEMBL ID | CHEMBL8939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHYSABVJUQRRBF-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
335.8
MW (Da)
3.64
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.64 | 5.3 | 2293.2 | 5 |
| HONE1 cell line CHEMBL614830 | IC50 | 5.29 | 5.29 | 5143.4 | 1 |
| CPT30 cell line CHEMBL614470 | IC50 | 5.27 | 5.27 | 5354.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 2293.2 | nM | 5.64 | Inhibitory concentration against taxol resistant cell line (KBs5) at a concentra... | 12467626 |
| HONE1 cell line | IC50 | = | 5143.4 | nM | 5.29 | Inhibitory concentration against human NPC cancer cell line using tetrazolium dy... | 12467626 |
| KB | IC50 | = | 5409.8 | nM | 5.27 | Inhibitory concentration against VP16 resistant cell line (KB-7D) using tetrazol... | 12467626 |
| CPT30 cell line | IC50 | = | 5354.9 | nM | 5.27 | Inhibitory concentration against camptothecin (CPT) resistant cell line using te... | 12467626 |
| KB | IC50 | = | 5854.8 | nM | 5.23 | Inhibitory concentration against vincristine-resistant cell line (KB-Vin 10) usi... | 12467626 |
| KB | IC50 | = | 6080.8 | nM | 5.22 | Inhibitory concentration against human oral cancer cell line (KB) using tetrazol... | 12467626 |
| KB | IC50 | = | 7164.1 | nM | 5.14 | Inhibitory concentration against camptothecin (CPT) resistant cell line (KB-100)... | 12467626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467626 | 10.1016/s0960-894x(02)00850-8 | KB | 5 |
| 12467626 | 10.1016/s0960-894x(02)00850-8 | CPT30 cell line | 1 |
| 12467626 | 10.1016/s0960-894x(02)00850-8 | HONE1 cell line | 1 |
Data from ChEMBL 36 via Core Engine