Compound Detail
CHEMBL5958971
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COC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL5958971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCYXFCBTBKTENL-JTMMJTMASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
880.0
MW (Da)
1.97
ALogP
12
HBA
6
HBD
303.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XIII A chain | IC50 | = | 16.0 | nM | 7.8 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 69.0 | nM | 7.16 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
Data from ChEMBL 36 via Core Engine