Compound Detail
CHEMBL4579396
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CCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4579396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLQFFNIJGLFTLA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.39
ALogP
5
HBA
3
HBD
113.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.55
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.55 | 7.535 | 2.8 | 2 |
| SKM-1 CHEMBL2366085 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 2.8 | nM | 8.55 | Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... | 32324999 |
| Bromodomain-containing protein 4 | Ki | = | 300.0 | nM | 6.52 | Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... | 32324999 |
| SKM-1 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human SKM1 cells assessed as reduction in cel... | 32324999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32324999 | 10.1021/acs.jmedchem.0c00628 | Bromodomain-containing protein 4 | 3 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | SKM-1 | 1 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | NCI-H1299 | 1 |
| 32324999 | 10.1021/acs.jmedchem.0c00628 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine