Compound Detail
CHEMBL3251527
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N=C(N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N)ccc6[nH]5)cc4)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL3251527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDZXCJGGJAUGFC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
5.13
ALogP
5
HBA
6
HBD
166.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 5.41 | 5.41 | 3940.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.33 | 5.33 | 4670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3940.0 | nM | 5.41 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Unchecked | Ki | = | 4670.0 | nM | 5.33 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 671460 | 10.1021/jm00205a005 | Plasma | 2 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine