Compound Detail
CHEMBL5403098
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C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](CC[C@@]3(C)O[C@@H]23)C1(F)F
Basic Information
| ChEMBL ID | CHEMBL5403098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIYMMGVHUXPXCV-FIPALRBNSA-N |
2
Targets
2
Activities
2
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.09
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
IC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | EC50 | 6.7 | 6.7 | 202.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 322.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1227.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 109.6 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 43.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 103.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 274.86 | nM | Rattus norvegicus |
| Cmax | 637.55 | nM | Rattus norvegicus |
| F | 2.8 | % | Rattus norvegicus |
| T1/2 | 0.21 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Vd | 17.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | EC50 | = | 202.0 | nM | 6.7 | Activation of PKM2 (unknown origin) incubated for 30 mins | 37017305 |
| T-cell | IC50 | = | 590.0 | nM | 6.23 | Immunomodulatory activity in C57BL/6 mouse mesenteric lymph node T cells assesse... | 37017305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37017305 | 10.1021/acs.jmedchem.2c01856 | Mus musculus | 29 |
| 37017305 | 10.1021/acs.jmedchem.2c01856 | ADMET | 24 |
| 37017305 | 10.1021/acs.jmedchem.2c01856 | Unchecked | 20 |
| 37017305 | 10.1021/acs.jmedchem.2c01856 | CD4+ve Th | 11 |
| 37017305 | 10.1021/acs.jmedchem.2c01856 | Pyruvate kinase PKM | 6 |
| 37017305 | 10.1021/acs.jmedchem.2c01856 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine