Compound Detail
CHEMBL596106
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CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C3=Cc4ccc(Cl)cc4OC3)sc2C1
Basic Information
| ChEMBL ID | CHEMBL596106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRGHULUVIQNSDA-NBHGPNQESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
2.73
ALogP
7
HBA
2
HBD
103.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.059 | nmol/min/mg | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human factor 10a by microplate spectrophotometry | 19900814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19900814 | 10.1016/j.bmc.2009.10.024 | No relevant target | 3 |
| 19900814 | 10.1016/j.bmc.2009.10.024 | Rattus norvegicus | 1 |
| 19900814 | 10.1016/j.bmc.2009.10.024 | Plasma | 1 |
| 19900814 | 10.1016/j.bmc.2009.10.024 | Coagulation factor X | 1 |
| 19900814 | 10.1016/j.bmc.2009.10.024 | Liver microsomes | 1 |
| 19900814 | 10.1016/j.bmc.2009.10.024 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine