Compound Detail
CHEMBL5942957
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COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(C(C)(O)C(F)(F)F)cc4n3CC3CC3)n(C)c12
Basic Information
| ChEMBL ID | CHEMBL5942957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQXJBECVAKWHKH-AKFGCVPNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
4.95
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 8.15 | 7.75 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 | IC50 | = | 7.0 | nM | 8.15 | Rapid-Fire Mass Spectrum (RFMS) Assay: Compounds were solubilized in 100% DMSO t... | - |
| Protein-arginine deiminase type-4 | IC50 | = | 45.0 | nM | 7.35 | Rapid-Fire Mass Spectrum (RFMS) Assay: Compounds were solubilized in 100% DMSO t... | - |
Data from ChEMBL 36 via Core Engine