Compound Detail
CHEMBL5407023
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(C(c3ccc(Cl)cc3)N3CCN(C(=O)c4noc(C)c4[N+](=O)[O-])CC3)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5407023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDQHEGKASACYQJ-WPNAXWMSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
927.5
MW (Da)
5.71
ALogP
13
HBA
3
HBD
213.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 5.67 | 5.67 | 2137.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 2137.0 | nM | 5.67 | Antiproliferative activity against human HT-1080 cells assessed as inhibition of... | 38505849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38505849 | 10.1021/acsmedchemlett.3c00571 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine