Compound Detail
CHEMBL3113470
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Basic Information
| ChEMBL ID | CHEMBL3113470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMERIDRZXRVXIZ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.1
MW (Da)
1.03
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.41
EC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 CHEMBL1909488 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Protein-arginine deiminase type-2 CHEMBL1909487 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| U2OS CHEMBL615023 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Protein-arginine deiminase type-1 CHEMBL1909486 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-3 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-... | 24440480 |
| NIH3T3 | EC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against mouse NIH/3T3 cells after 3 days by XTT-PMS assay | 24440480 |
| Protein-arginine deiminase type-4 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-... | 24440480 |
| Protein-arginine deiminase type-2 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-... | 24440480 |
| U2OS | EC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human U2OS cells after 3 days by XTT-PMS assay | 24440480 |
| Protein-arginine deiminase type-1 | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-... | 24440480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-4 | 4 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-3 | 3 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-2 | 3 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-1 | 3 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | NIH3T3 | 2 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | U2OS | 2 |
Data from ChEMBL 36 via Core Engine