Compound Detail
CHEMBL3740288
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CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3F)ccc21
Basic Information
| ChEMBL ID | CHEMBL3740288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNAVWTDHTHRKFC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.21
ALogP
6
HBA
4
HBD
137.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.45 | 8.45 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 3.548 | nM | 8.45 | Inhibition of thrombin (unknown origin) | 26690913 |
| Prothrombin | IC50 | = | 3.52 | nM | 8.45 | Inhibition of thrombin in human blood using fluorogenic Ac-FVR-AMC as substrate ... | 34902735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26690913 | 10.1016/j.bmc.2015.11.025 | Prothrombin | 1 |
| 34902735 | 10.1016/j.ejmech.2021.114035 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine