Compound Detail
CHEMBL3415212
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CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(OC)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3415212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIDZBBLRDSTKCE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.22
ALogP
7
HBA
4
HBD
146.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.63 | 7.63 | 23.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 23.3 | nM | 7.63 | Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins... | 25874337 |
| Prothrombin | IC50 | = | 23.44 | nM | 7.63 | Inhibition of thrombin (unknown origin) | 26690913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25874337 | 10.1016/j.ejmech.2015.04.012 | Prothrombin | 1 |
| 26690913 | 10.1016/j.bmc.2015.11.025 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine