Compound Detail
CHEMBL4587188
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CCNC(=O)c1cc2c(-c3cc(C4(O)COC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4587188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYHXWDCNPWNGBC-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.05
ALogP
6
HBA
3
HBD
105.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 9.0 | 7.8775 | 1.0 | 4 |
| SKM-1 CHEMBL2366085 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 350.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 533.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 266.67 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.0 | nM | 9.0 | TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... | - |
| 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 | = | 24.0 | nM | 7.62 | Antiproliferative activity against human SKM1 cells assessed as reduction in cel... | 32324999 |
| Bromodomain-containing protein 4 | Ki | = | 168.0 | nM | 6.78 | TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... | - |
| Bromodomain-containing protein 4 | Ki | = | 170.0 | nM | 6.77 | Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... | 32324999 |
| NCI-H1299 | IC50 | = | 2700.0 | nM | 5.57 | 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 | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine