Compound Detail
CHEMBL174330
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O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCC(C(=O)O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL174330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFODFKSDZXIEHN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.5
MW (Da)
6.86
ALogP
5
HBA
3
HBD
111.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.4
Ki 1 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.92 | 10.92 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.012 | nM | 10.92 | Inhibition of Coagulation factor X | 15013006 |
| Coagulation factor X | IC50 | = | 0.4 | nM | 9.4 | Inhibitory concentration against coagulation factor Xa. | 15013006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013006 | 10.1016/j.bmcl.2003.11.079 | Coagulation factor X | 3 |
| 15013006 | 10.1016/j.bmcl.2003.11.079 | No relevant target | 1 |
| 15013006 | 10.1016/j.bmcl.2003.11.079 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine