Compound Detail
CHEMBL187041
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Basic Information
| ChEMBL ID | CHEMBL187041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWTQXNQLJGNTJR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.97
ALogP
7
HBA
1
HBD
82.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 7.4 | 6.85 | 40.0 | 2 |
| RPMI 8402 CHEMBL612517 | IC50 | 7.3 | 6.495 | 50.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| KB CHEMBL398 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 30.0 | nM | 7.52 | Concentration required to inhibit cell proliferation in P388 tumor cell line | 15482929 |
| KB 3-1 | IC50 | = | 40.0 | nM | 7.4 | Concentration required to inhibit cell proliferation by 50% in KB3-1 tumor cell ... | 15482929 |
| RPMI 8402 | IC50 | = | 50.0 | nM | 7.3 | Concentration required to inhibit cell proliferation in RPM18402 tumor cell line | 15482929 |
| NON-PROTEIN TARGET | IC50 | = | 340.0 | nM | 6.47 | Concentration required to inhibit cell proliferation by 50% in P388/CPT-45 tumor... | 15482929 |
| KB 3-1 | IC50 | = | 500.0 | nM | 6.3 | Concentration required to inhibit cell proliferation by 50% in KBH5.0 tumor cell... | 15482929 |
| RPMI 8402 | IC50 | = | 2050.0 | nM | 5.69 | Concentration required to inhibit cell proliferation in CPT-K5 tumor cell line; ... | 15482929 |
| KB | IC50 | = | 4500.0 | nM | 5.35 | Concentration required to inhibit cell proliferation by 50% in KBV-1 tumor cell ... | 15482929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482929 | 10.1016/j.bmcl.2004.08.070 | RPMI 8402 | 2 |
| 15482929 | 10.1016/j.bmcl.2004.08.070 | KB 3-1 | 2 |
| 15482929 | 10.1016/j.bmcl.2004.08.070 | DNA topoisomerase 1 | 1 |
| 15482929 | 10.1016/j.bmcl.2004.08.070 | P388 | 1 |
| 15482929 | 10.1016/j.bmcl.2004.08.070 | NON-PROTEIN TARGET | 1 |
| 15482929 | 10.1016/j.bmcl.2004.08.070 | KB | 1 |
Data from ChEMBL 36 via Core Engine