Compound Detail
CHEMBL4468883
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Basic Information
| ChEMBL ID | CHEMBL4468883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIUJUXIRJKCLNI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.9
MW (Da)
4.48
ALogP
2
HBA
3
HBD
64.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 CHEMBL1909488 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Protein-arginine deiminase type-2 CHEMBL1909487 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Protein-arginine deiminase type-1 CHEMBL1909486 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli B... | 27660689 |
| Protein-arginine deiminase type-2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of recombinant human 6His-tagged PAD2 assessed as reduction in residu... | 27660689 |
| Protein-arginine deiminase type-4 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of recombinant human GST-tagged PAD4 expressed in Escherichia coli BL... | 27660689 |
| Protein-arginine deiminase type-1 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of recombinant human 6His-tagged PAD1 assessed as reduction in residu... | 27660689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27660689 | 10.1021/acsmedchemlett.6b00215 | Protein-arginine deiminase type-3 | 3 |
| 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