Compound Detail
CHEMBL4068180
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Cc1cc2c(cc1N1C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C1=O)n(C)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL4068180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWUSNMULJMQCCC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
3.05
ALogP
7
HBA
0
HBD
107.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Bromodomain-containing protein 1 CHEMBL2176774 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Peregrin CHEMBL3132741 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Esc... | 28402630 |
| Bromodomain-containing protein 1 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL... | 28402630 |
| Peregrin | IC50 | = | 185.0 | nM | 6.73 | Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubat... | 28402630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Bromodomain-containing protein 4 | 2 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Transcription initiation factor TFIID subunit 1 | 1 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Bromodomain-containing protein 1 | 1 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine