Compound Detail
CHEMBL5174852
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)OCc3cccnc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5174852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIVPCXURXHMJGN-CIEKVUGRSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
3.72
ALogP
7
HBA
1
HBD
95.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 52.87 | ng.hr.mL-1 | Mus musculus |
| AUC | 518.77 | ng.hr.mL-1 | Mus musculus |
| CL | 9970.96 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 48.76 | nM | Mus musculus |
| Cmax | 4960.41 | nM | Mus musculus |
| F | 2.26 | % | Mus musculus |
| T1/2 | 7.35 | hr | Mus musculus |
| Vd | 6339.74 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human Bel-7402 cells by MTT assay | 36089748 |
| HepG2 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human HepG2 cells by MTT assay | 36089748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36089748 | 10.1021/acs.jmedchem.2c00532 | ADMET | 47 |
| 36089748 | 10.1021/acs.jmedchem.2c00532 | No relevant target | 8 |
| 36089748 | 10.1021/acs.jmedchem.2c00532 | HepG2 | 6 |
| 36089748 | 10.1021/acs.jmedchem.2c00532 | Bel-7402 | 1 |
| 36089748 | 10.1021/acs.jmedchem.2c00532 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine