Compound Detail
CHEMBL5093574
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Cc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O
Basic Information
| ChEMBL ID | CHEMBL5093574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEXCMYZIMLJRHD-MLUOZVFJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
6.40
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 | IC50 | = | 6.0 | nM | 8.22 | 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