Compound Detail
CHEMBL3330442
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
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3330442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAHBXTXHOUMNTM-ZFWWWQNUSA-N |
5
Targets
6
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
2.28
ALogP
7
HBA
1
HBD
97.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.52 | 8.495 | 3.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.36 | 4.36 | 43230.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.1 | 4.1 | 79750.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.07 | 4.07 | 85120.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.0 | 4.0 | 99730.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 33044.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15339.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1525.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1316.6 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1525.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 33044.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.35 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 25652.08 | nM | Rattus norvegicus |
| Cmax | 1142.49 | nM | Canis lupus familiaris |
| Cmax | 1142.49 | nM | Canis lupus familiaris |
| Cmax | 25652.08 | nM | Rattus norvegicus |
| F | 63.7 | % | Rattus norvegicus |
| F | 92.0 | % | Canis lupus familiaris |
| F | 92.0 | % | Canis lupus familiaris |
| F | 63.7 | % | Rattus norvegicus |
| T1/2 | 1.33 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 3.1 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 1.33 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human factor Xa | 38513340 |
| Coagulation factor X | IC50 | = | 3.41 | nM | 8.47 | Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic s... | 25179681 |
| Cytochrome P450 2C9 | IC50 | = | 43230.0 | nM | 4.36 | Inhibition of CYP2C9 (unknown origin) | 25179681 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 79750.0 | nM | 4.1 | Inhibition of human ERG by patch clamp assay | 25179681 |
| Cytochrome P450 3A4 | IC50 | = | 85120.0 | nM | 4.07 | Inhibition of CYP3A4 (unknown origin) | 25179681 |
| Cytochrome P450 2C8 | IC50 | = | 99730.0 | nM | 4.0 | Inhibition of CYP2C8 (unknown origin) | 25179681 |
Literature References
Data from ChEMBL 36 via Core Engine