Compound Detail
CHEMBL130408
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL130408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWOJLRXNVPTOIF-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
280.2
MW (Da)
2.62
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.66 | 6.66 | 220.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 6.3 | 6.26 | 500.0 | 2 |
| Tumor Cell line CHEMBL613974 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NCI CHEMBL614877 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| SCLC CHEMBL612541 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| N592 CHEMBL613969 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity in HL-60 (human leukemia) cell line. | 9986711 |
| HL-60 | IC50 | = | 220.0 | nM | 6.66 | Tested for inhibition against human promyelocytic leukemia cells (HL-60 ) | 8258835 |
| CCRF-CEM | IC50 | = | 500.0 | nM | 6.3 | Tested for inhibition against CEM cells | 8258835 |
| CCRF-CEM | IC50 | = | 600.0 | nM | 6.22 | Tested for inhibition against CEM/MDR (multidrug resistant) cells | 8258835 |
| NCI | IC50 | = | 1000.0 | nM | 6.0 | Complete inhibition of cell growth of 60-human tumor cell line detected by Natio... | 9986711 |
| Tumor Cell line | IC50 | = | 1000.0 | nM | 6.0 | Tested for the inhibition of human cancer cell growth (NCI drug-discovery screen... | 8258835 |
| SCLC | IC50 | = | 1030.0 | nM | 5.99 | Cytotoxicity in SCLC (human lung carcinoma) cell line. | 9986711 |
| N592 | IC50 | = | 1030.0 | nM | 5.99 | Cytotoxicity against human small-cell lung cancer (SCLC) | 8258835 |
| NON-PROTEIN TARGET | IC50 | = | 1280.0 | nM | 5.89 | Cytotoxicity against human SCLC cells resistant to cisplatin (SCLC/CDDP) | 8258835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258835 | 10.1021/jm00077a016 | CCRF-CEM | 2 |
| 9986711 | 10.1021/jm9804679 | HL-60 | 1 |
| 9986711 | 10.1021/jm9804679 | SCLC | 1 |
| 9986711 | 10.1021/jm9804679 | DNA topoisomerase II | 1 |
| 9986711 | 10.1021/jm9804679 | NCI | 1 |
| 8258835 | 10.1021/jm00077a016 | HL-60 | 1 |
| 8258835 | 10.1021/jm00077a016 | N592 | 1 |
| 8258835 | 10.1021/jm00077a016 | NON-PROTEIN TARGET | 1 |
| 8258835 | 10.1021/jm00077a016 | Tumor Cell line | 1 |
| 8258835 | 10.1021/jm00077a016 | DNA topoisomerase 2-beta | 1 |
Data from ChEMBL 36 via Core Engine