Compound Detail
CHEMBL5083901
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COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCC3[C@H](C(=O)NC5C)C3(F)F)n(C)c12
Basic Information
| ChEMBL ID | CHEMBL5083901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVDOJGKFRPGAMA-XOAKMBAOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
5.18
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectr... | 35059120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059120 | 10.1021/acsmedchemlett.1c00689 | Protein-arginine deiminase type-4 | 1 |
Data from ChEMBL 36 via Core Engine