Compound Detail
CHEMBL4081438
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Basic Information
| ChEMBL ID | CHEMBL4081438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHQVWOAKOPBQDP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
373.8
MW (Da)
2.86
ALogP
5
HBA
1
HBD
92.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peregrin CHEMBL3132741 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Bromodomain-containing protein 1 CHEMBL2176774 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Bromodomain and PHD finger-containing protein 3 CHEMBL3108644 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Bromodomain-containing protein 9 CHEMBL3108640 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peregrin | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO... | 28068087 |
| Bromodomain-containing protein 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human BRPF2-BRD1 expressed in Escherichia coli BL21 after 1 hr by ... | 28068087 |
| Bromodomain and PHD finger-containing protein 3 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMO... | 28068087 |
| Bromodomain-containing protein 9 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOs... | 28068087 |
| Bromodomain-containing protein 4 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BR... | 28068087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28068087 | 10.1021/acs.jmedchem.6b01583 | Peregrin | 2 |
| 28068087 | 10.1021/acs.jmedchem.6b01583 | Bromodomain-containing protein 4 | 1 |
| 28068087 | 10.1021/acs.jmedchem.6b01583 | Bromodomain and PHD finger-containing protein 3 | 1 |
| 28068087 | 10.1021/acs.jmedchem.6b01583 | Bromodomain-containing protein 1 | 1 |
| 28068087 | 10.1021/acs.jmedchem.6b01583 | Bromodomain-containing protein 9 | 1 |
Data from ChEMBL 36 via Core Engine