Compound Detail
CHEMBL5803781
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COC(=O)/C=C/CC[C@H](NC(=O)c1ccncc1C(=O)O)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5803781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPPFXOSTKHCNFF-XLZLINMASA-N |
7
Targets
24
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
838.0
MW (Da)
1.70
ALogP
11
HBA
6
HBD
273.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 24 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XIII A/B chain CHEMBL6066544 | IC50 | 8.4 | 8.2 | 4.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 7.4523 | 7.0 | 13 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 7.8 | 7.71 | 16.0 | 4 |
| Protein-glutamine gamma-glutamyltransferase 6 CHEMBL2079852 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.17 | 6.76 | 67.0 | 2 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 4.96 | 4.96 | 11035.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase E CHEMBL3363 | IC50 | 4.18 | 4.18 | 66511.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine