Compound Detail
CHEMBL4204476
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Basic Information
| ChEMBL ID | CHEMBL4204476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDOAWJHYHGBQFI-QHCPKHFHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
5.29
ALogP
3
HBA
4
HBD
93.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.92
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 CHEMBL1909487 | EC50 | 5.92 | 5.52 | 1200.0 | 2 |
| U2OS CHEMBL615023 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 | EC50 | = | 1200.0 | nM | 5.92 | Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease i... | 28328217 |
| Protein-arginine deiminase type-2 | EC50 | = | 7500.0 | nM | 5.12 | Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein oc... | 28328217 |
| U2OS | EC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human U2OS cells after 72 hrs by XTT assay | 28505447 |
| U2OS | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... | 34520958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-2 | 3 |
| 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 |
| 28505447 | 10.1021/acs.jmedchem.6b01817 | U2OS | 1 |
| 34520958 | 10.1016/j.ejmech.2021.113840 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine