Compound Detail
CHEMBL52575
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CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nccs4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL52575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYASZUZSXLIZKS-YFGKEFCWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
-0.42
ALogP
11
HBA
3
HBD
159.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1400.0 | nM | 5.85 | In vitro anticellular activity tested against HeLa S3 cells | 8021918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021918 | 10.1021/jm00038a008 | Mus musculus | 3 |
| 8021918 | 10.1021/jm00038a008 | CCRF S-180 | 2 |
| 8021918 | 10.1021/jm00038a008 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine