Compound Detail
CHEMBL4061028
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CCS(=O)(=O)Nc1ccc(OC2CCC(N(C)C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL4061028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MARMRSHIUNWBGM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.55
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.07
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| MX1 CHEMBL613704 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 125.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 26.67 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 26.0 | nM | 7.58 | Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... | 28949521 |
| MX1 | EC50 | = | 86.0 | nM | 7.07 | Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... | 28949521 |
| Bromodomain-containing protein 4 | EC50 | = | 270.0 | nM | 6.57 | Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400... | 28949521 |
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