Compound Detail
CHEMBL3099586
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3099586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTSDDIGTTJFXQR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.78
ALogP
8
HBA
6
HBD
189.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 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 | 7.0 | 7.0 | 100.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.54 | 5.54 | 2900.0 | 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 | = | 100.0 | nM | 7.0 | Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as... | 24900621 |
| Prothrombin | Ki | = | 2900.0 | nM | 5.54 | Inhibition of thrombin (unknown origin) by fluorescence assay | 24900621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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