Compound Detail
CHEMBL4162832
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Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL4162832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBYKSRDDFYPNNO-KRWDZBQOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.0
MW (Da)
5.55
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 8.52 | 7.905 | 3.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.22 | 8.11 | 6.0 | 2 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... | 29259751 |
| Bromodomain-containing protein 4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... | 29259751 |
| Bromodomain-containing protein 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... | 29259751 |
| Bromodomain-containing protein 3 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli ... | 29259751 |
| Bromodomain-containing protein 2 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... | 29259751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259751 | 10.1021/acsmedchemlett.7b00389 | Bromodomain-containing protein 2 | 2 |
| 29259751 | 10.1021/acsmedchemlett.7b00389 | Bromodomain-containing protein 4 | 2 |
| 29259751 | 10.1021/acsmedchemlett.7b00389 | Bromodomain-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine