Compound Detail
CHEMBL4547728
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Basic Information
| ChEMBL ID | CHEMBL4547728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKRHFNFLOSUOPU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.9
MW (Da)
3.67
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 CHEMBL1909488 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli B... | 27660689 |
| Protein-arginine deiminase type-4 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of recombinant human GST-tagged PAD4 expressed in Escherichia coli BL... | 27660689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27660689 | 10.1021/acsmedchemlett.6b00215 | Protein-arginine deiminase type-3 | 2 |
| 27660689 | 10.1021/acsmedchemlett.6b00215 | Protein-arginine deiminase type-2 | 1 |
| 27660689 | 10.1021/acsmedchemlett.6b00215 | Protein-arginine deiminase type-1 | 1 |
| 27660689 | 10.1021/acsmedchemlett.6b00215 | Protein-arginine deiminase type-4 | 1 |
Data from ChEMBL 36 via Core Engine