Compound Detail
CHEMBL1962361
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Basic Information
| ChEMBL ID | CHEMBL1962361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPWATVWOHQZVRP-NSHDSACASA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
310.8
MW (Da)
0.86
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
EC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 5.23 | 5.225 | 5900.0 | 2 |
| Protein-arginine deiminase type-6 CHEMBL3638347 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of PAD4 (unknown origin) | 24900657 |
| Phosphodiesterase 4 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of PDE4 (unknown origin) by colorimetric assay | 34520958 |
| Protein-arginine deiminase type-4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of N-terminal full length recombinant human PAD4 expressed in Escheri... | 38197367 |
| Protein-arginine deiminase type-6 | IC50 | = | 12500.0 | nM | 4.9 | Colorimetric Assay: The inhibition efficacy of PAD4 inhibitors were determined b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23420624 | 10.1021/ml300288d | Mus musculus | 10 |
| 23420624 | 10.1021/ml300288d | MDA-MB-231 | 4 |
| 23420624 | 10.1021/ml300288d | Unchecked | 3 |
| 30344909 | 10.1021/acsmedchemlett.8b00283 | Protein-arginine deiminase type-4 | 3 |
| - | 10.1039/C3MD00091E | NSC | 2 |
| 30344909 | 10.1021/acsmedchemlett.8b00283 | Protein-arginine deiminase type-2 | 2 |
| 30344909 | 10.1021/acsmedchemlett.8b00283 | Protein-arginine deiminase type-1 | 2 |
| 30344909 | 10.1021/acsmedchemlett.8b00283 | Protein-arginine deiminase type-3 | 2 |
| 24900657 | 10.1021/ml300377d | Protein-arginine deiminase type-4 | 1 |
| - | 10.1039/C3MD00091E | Protein-arginine deiminase type-3 | 1 |
| 23420624 | 10.1021/ml300288d | Protein-arginine deiminase type-1 | 1 |
| - | 10.1039/C3MD00091E | NON-PROTEIN TARGET | 1 |
| 25559347 | 10.1021/jm501636x | Protein-arginine deiminase type-2 | 1 |
| 25559347 | 10.1021/jm501636x | U2OS | 1 |
| 25559347 | 10.1021/jm501636x | Protein-arginine deiminase type-4 | 1 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Protein-arginine deiminase type-1 | 1 |
| 38197367 | 10.1021/acs.jmedchem.3c01861 | Protein-arginine deiminase type-4 | 1 |
| 23420624 | 10.1021/ml300288d | Protein-arginine deiminase type-2 | 1 |
| 23420624 | 10.1021/ml300288d | Protein-arginine deiminase type-3 | 1 |
| 23420624 | 10.1021/ml300288d | Protein-arginine deiminase type-4 | 1 |
Data from ChEMBL 36 via Core Engine