Compound Detail
CHEMBL3933860
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CCS(=O)(=O)Nc1ccc(Oc2ccc(C#N)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL3933860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUJGTCFLBGWZDY-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.96
ALogP
6
HBA
2
HBD
117.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.4
EC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.4 | 8.234 | 4.0 | 5 |
| MX1 CHEMBL613704 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 108.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 41.67 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28949521 | 10.1021/acs.jmedchem.7b00746 | Liver | 3 |
| 28949521 | 10.1021/acs.jmedchem.7b00746 | Bromodomain-containing protein 4 | 2 |
| 28949521 | 10.1021/acs.jmedchem.7b00746 | ADMET | 1 |
| 28949521 | 10.1021/acs.jmedchem.7b00746 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine