Compound Detail
CHEMBL4216140
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Basic Information
| ChEMBL ID | CHEMBL4216140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLSHDLCSANAKPH-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.02
ALogP
3
HBA
4
HBD
93.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 CHEMBL1909487 | EC50 | 4.69 | 4.69 | 20600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 | EC50 | = | 20600.0 | nM | 4.69 | Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein oc... | 28328217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-2 | 2 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-1 | 1 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-3 | 1 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-4 | 1 |
Data from ChEMBL 36 via Core Engine