Compound Detail
CHEMBL177804
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Basic Information
| ChEMBL ID | CHEMBL177804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJDHPGBKAIDRDH-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.79
ALogP
8
HBA
0
HBD
75.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| KB 3-1 CHEMBL614590 | IC50 | 8.4 | 8.1733 | 4.0 | 3 |
| RPMI 8402 CHEMBL612517 | IC50 | 8.22 | 7.145 | 6.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against P388 cell line in mouse leukemia was determine | 15689163 |
| KB 3-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against KB3-1 cell line was determined | 15689163 |
| P388 | IC50 | = | 3.999 | nM | 8.4 | Cytotoxicity against Mus musculus (mouse) P388 cells assessed as growth inhibiti... | - |
| KB 3-1 | IC50 | = | 5.0 | nM | 8.3 | Inhibitory concentration against KBH5.0 cells overexpress BCRP | 15689163 |
| RPMI 8402 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against lymphoblast RPMI 8402 cell line was determined | 15689163 |
| KB 3-1 | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration against KB/V-1 cells overexpress MDR1 | 15689163 |
| NON-PROTEIN TARGET | IC50 | = | 150.0 | nM | 6.82 | Inhibitory concentration against camptothecin-resistant variant of P388 cell lin... | 15689163 |
| RPMI 8402 | IC50 | = | 850.0 | nM | 6.07 | Cytotoxicity against camptothecin-resistant RPMI 8402 | 15689163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689163 | 10.1021/jm049447z | KB 3-1 | 3 |
| 15689163 | 10.1021/jm049447z | RPMI 8402 | 2 |
| 15689163 | 10.1021/jm049447z | P388 | 1 |
| 15689163 | 10.1021/jm049447z | NON-PROTEIN TARGET | 1 |
| 15689163 | 10.1021/jm049447z | DNA topoisomerase 1 | 1 |
| - | 10.1007/s00044-012-0034-x | P388 | 1 |
Data from ChEMBL 36 via Core Engine