Compound Detail
CHEMBL5564422
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N=C(CCl)NCCC[C@H](NC(=O)[C@@H]1CC2c3ccccc3NC2CN1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5564422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNVGQUCPIOCOLA-CIFBLZBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
2.31
ALogP
5
HBA
6
HBD
118.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 CHEMBL1909487 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ... | 38728549 |
| Protein-arginine deiminase type-4 | IC50 | = | 4160.0 | nM | 5.38 | Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ... | 38728549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728549 | 10.1021/acs.jmedchem.4c00030 | Protein-arginine deiminase type-2 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | Protein-arginine deiminase type-4 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | 4T1 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | MDA-MB-468 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine