Compound Detail
CHEMBL5180436
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)c3ccncc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5180436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHIXPTFFJBKPDX-YDQIXOGVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
3.22
ALogP
6
HBA
1
HBD
85.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human HepG2 cells by MTT assay | 36089748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36089748 | 10.1021/acs.jmedchem.2c00532 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine