Compound Detail
CHEMBL3099587
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N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3099587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAZHYXQXEBQDCU-WGSAOQKQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.23
ALogP
7
HBA
6
HBD
186.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 40.0 | nM | 7.4 | Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escheric... | 24900621 |
| Coagulation factor X | Ki | = | 400.0 | nM | 6.4 | Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as... | 24900621 |
| Trypsin | Ki | = | 2400.0 | nM | 5.62 | Inhibition of trypsin (unknown origin) by fluorescence assay | 24900621 |
| Prothrombin | Ki | = | 2500.0 | nM | 5.6 | Inhibition of thrombin (unknown origin) by fluorescence assay | 24900621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900621 | 10.1021/ml400213v | DU-145 | 3 |
| 24900621 | 10.1021/ml400213v | PC-3 | 3 |
| 24900621 | 10.1021/ml400213v | ADMET | 2 |
| 24900621 | 10.1021/ml400213v | No relevant target | 1 |
| 24900621 | 10.1021/ml400213v | Trypsin | 1 |
| 24900621 | 10.1021/ml400213v | Prothrombin | 1 |
| 24900621 | 10.1021/ml400213v | Coagulation factor X | 1 |
| 24900621 | 10.1021/ml400213v | Urokinase-type plasminogen activator | 1 |
| 24900621 | 10.1021/ml400213v | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine