Compound Detail
CHEMBL5932274
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COC(=O)/C=C/CC[C@H](NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C2(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5932274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJAMSUUVGADKPC-MNDDHSMTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
932.0
MW (Da)
4.93
ALogP
9
HBA
6
HBD
243.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 7.92 | 7.77 | 12.0 | 2 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.5 | 7.32 | 32.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XIII A chain | IC50 | = | 12.0 | nM | 7.92 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
| Coagulation factor XIII A chain | IC50 | = | 24.0 | nM | 7.62 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 32.0 | nM | 7.5 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 72.0 | nM | 7.14 | Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been de... | - |
Data from ChEMBL 36 via Core Engine