Compound Detail
CHEMBL4114879
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COc1cc(C(=O)N2CC(C)(CCO)OC[C@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL4114879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVOWPSKZGNRGNT-OPLDYHSJSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.0
MW (Da)
4.61
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 53.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| MRT | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | IC50 | = | 0.09 | nM | 10.05 | Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC sub... | 33108181 |
| Prothrombin | IC50 | = | 130.0 | nM | 6.89 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33108181 | 10.1021/acs.jmedchem.0c01035 | ADMET | 9 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine