Compound Detail
CHEMBL4462804
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CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4462804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPEBMJVHBSSVLY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
27
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.49
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.96 | 7.94 | 1.1 | 2 |
| SKM-1 CHEMBL2366085 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1440.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 384.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 291.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 89.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 760.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 27.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 644.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | - | ng.hr.mL-1 | Macaca mulatta |
| CL | 90.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 700.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1066.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 533.33 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 11.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 45.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 20.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 53.0 | % | Mus musculus |
| F | 7.0 | % | Rattus norvegicus |
| F | 74.0 | % | Canis lupus familiaris |
| F | - | % | Macaca mulatta |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Macaca mulatta |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... | 32324999 |
| SKM-1 | IC50 | = | 5.2 | nM | 8.28 | Antiproliferative activity against human SKM1 cells assessed as reduction in cel... | 32324999 |
| Bromodomain-containing protein 4 | Ki | = | 120.0 | nM | 6.92 | Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... | 32324999 |
| NCI-H1299 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human H1299 cells assessed as reduction in ce... | 32324999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32324999 | 10.1021/acs.jmedchem.0c00628 | ADMET | 32 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | Bromodomain-containing protein 4 | 3 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | SKM-1 | 2 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine