Compound Detail
CHEMBL152514
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CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(=N)N)c3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL152514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHDWMIRCMOIKBY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.40
ALogP
5
HBA
3
HBD
115.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration to factor Xa | 12565972 |
| Trypsin II | IC50 | = | 143.0 | nM | 6.84 | Inhibitory concentration against trypsin | 12565972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Coagulation factor X | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Prothrombin | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Trypsin II | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine