Compound Detail
CHEMBL51035
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COC(=O)CCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O
Basic Information
| ChEMBL ID | CHEMBL51035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCCCLUYMLVDMGQ-ITEYQGMCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
-1.37
ALogP
11
HBA
3
HBD
173.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 970.0 | nM | 6.01 | In vitro anticellular activity tested against HeLa S3 cells | 8021918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021918 | 10.1021/jm00038a008 | CCRF S-180 | 2 |
| 8021918 | 10.1021/jm00038a008 | HeLa | 1 |
| 8021918 | 10.1021/jm00038a008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine