Compound Detail
CHEMBL4217485
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CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
Basic Information
| ChEMBL ID | CHEMBL4217485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTZWXEWKAKLMMK-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
3.10
ALogP
6
HBA
4
HBD
121.1
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 CHEMBL1909487 | EC50 | 5.62 | 5.37 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-2 | EC50 | = | 2400.0 | nM | 5.62 | Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease i... | 28328217 |
| Protein-arginine deiminase type-2 | EC50 | = | 7600.0 | nM | 5.12 | 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 | 3 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | Unchecked | 3 |
| 28328217 | 10.1021/acs.jmedchem.7b00274 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine