Compound Detail
CHEMBL281982
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O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL281982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAQSIGINZGZCON-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
3.36
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.06 | 10.06 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 110.0 | nM | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.087 | nM | 10.06 | Inhibitory activity against human thrombin | 12657281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Canis familiaris | 2 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Prothrombin | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | ADMET | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Homo sapiens | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine