Compound Detail
CHEMBL4104538
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COC1CCN(c2ccc3c4c(cccc24)C(=O)N(c2cc4c(cc2C)n(C)c(=O)n4C)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4104538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGJRFYLWAXMCNR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.75
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Bromodomain-containing protein 1 CHEMBL2176774 | IC50 | 7.28 | 6.66 | 53.0 | 2 |
| Peregrin CHEMBL3132741 | IC50 | 5.32 | 5.32 | 4820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Esc... | 28402630 |
| Bromodomain-containing protein 1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL... | 28402630 |
| Bromodomain-containing protein 1 | IC50 | = | 915.0 | nM | 6.04 | Inhibition of Halo-tagged histone H4 binding to C-terminally NanoLuc luciferase ... | 28402630 |
| Peregrin | IC50 | = | 4820.0 | nM | 5.32 | 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 1 | 2 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Bromodomain-containing protein 4 | 2 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Peregrin | 1 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | Transcription initiation factor TFIID subunit 1 | 1 |
| 28402630 | 10.1021/acs.jmedchem.7b00306 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine