Compound Detail
CHEMBL94702
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COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL94702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHZXQULQLNKEPU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
4.19
ALogP
7
HBA
2
HBD
114.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 36.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 530.0 | nM | 6.28 | In vitro thrombin inhibition | 10522702 |
| Serine protease 1 | IC50 | = | 4000.0 | nM | 5.4 | In vitro trypsin inhibition | 10522702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Prothrombin | 1 |
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Serine protease 1 | 1 |
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Caco-2 | 1 |
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine