Compound Detail
CHEMBL5961259
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Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(C(=O)NCCN3CCCC3)c2)c2cc[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL5961259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONSQEGDHBDISIX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
3.56
ALogP
7
HBA
2
HBD
113.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.72 | 8.615 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.9 | nM | 8.72 | TR-FRET Assay (BD2: amino acids E352-E168): Compound dilution series were prepar... | - |
| Bromodomain-containing protein 4 | Ki | = | 3.1 | nM | 8.51 | TR-FRET Assay (BD1: amino acids K57-E168): Compound dilution series were prepare... | - |
Data from ChEMBL 36 via Core Engine