Compound Detail
CHEMBL5942152
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COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6c(O)ccnc6c5)cc4n3CC3CC3)n(C)c12
Basic Information
| ChEMBL ID | CHEMBL5942152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIPWTZKTQUCGST-FKGNFIDKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
5.49
ALogP
9
HBA
2
HBD
124.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-arginine deiminase type-4 | IC50 | = | 5.0 | nM | 8.3 | Rapid-Fire Mass Spectrum (RFMS) Assay: Compounds were solubilized in 100% DMSO t... | - |
Data from ChEMBL 36 via Core Engine