Compound Detail
CHEMBL5196995
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O=C(CCSSc1ccccc1/C=N/NC(=O)c1ccccc1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5196995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFXWFTCBATYTIL-MWUSCYELSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
0.50
ALogP
10
HBA
6
HBD
160.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human A2780 cells incubated for 72 hrs by MTT... | 36105345 |
| MDA-MB-231 | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 36105345 |
| MRC5 | IC50 | = | 33000.0 | nM | 4.48 | Antiproliferative activity against human MRC5 cells incubated for 72 hrs by MTT ... | 36105345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36105345 | 10.1021/acsmedchemlett.2c00250 | A2780 | 2 |
| 36105345 | 10.1021/acsmedchemlett.2c00250 | MDA-MB-231 | 2 |
| 36105345 | 10.1021/acsmedchemlett.2c00250 | Unchecked | 2 |
| 36105345 | 10.1021/acsmedchemlett.2c00250 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine