Compound Detail
CHEMBL4763593
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL4763593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLMHHBJXBHCBMU-ADLFWFRXSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names
Molecular Properties
491.9
MW (Da)
4.22
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Prothrombin CHEMBL3078 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Thrombin CHEMBL2040703 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 51.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| MRT | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 9.5 | hr | Homo sapiens |
| Tmax | 0.75 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | IC50 | = | 0.7 | nM | 9.15 | Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC sub... | 33108181 |
| Unchecked | IC50 | = | 6.5 | nM | 8.19 | Inhibition of thrombin in dog plasma | 33108181 |
| Prothrombin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of thrombin in rat plasma | 33108181 |
| Thrombin | IC50 | = | 20.0 | nM | 7.7 | Inhibition of thrombin in rabbit plasma | 33108181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33108181 | 10.1021/acs.jmedchem.0c01035 | ADMET | 14 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Unchecked | 7 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Plasma | 2 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Rattus norvegicus | 2 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Thrombin & trypsin | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Thyroid hormone receptor beta | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Trypsin | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Plasminogen | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Tissue-type plasminogen activator | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Coagulation factor VII | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Coagulation factor X | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Coagulation factor XI | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Plasma kallikrein | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Prothrombin | 1 |
| 33108181 | 10.1021/acs.jmedchem.0c01035 | Thrombin | 1 |
Data from ChEMBL 36 via Core Engine