Compound Detail
CHEMBL3908687
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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCN1CCOCC1)c1nnc(C)n1-2
Basic Information
| ChEMBL ID | CHEMBL3908687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KULOTNHGHJGDQB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.1
MW (Da)
3.64
ALogP
8
HBA
1
HBD
84.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.53 | 7.3 | 29.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 29.5 | nM | 7.53 | Alpha Assay: BRD4(2): Assays were performed as described previously with minor m... | - |
| Bromodomain-containing protein 4 | IC50 | = | 29.5 | nM | 7.53 | Binding Assay: All reagents were diluted in 50 mM HEPES, 100 mM NaCl, 0.1% BSA, ... | - |
| Bromodomain-containing protein 4 | IC50 | = | 85.0 | nM | 7.07 | Alpha Assay: BRD4(1): Assays were performed as described previously with minor m... | - |
| Bromodomain-containing protein 4 | IC50 | = | 85.0 | nM | 7.07 | Binding Assay: All reagents were diluted in 50 mM HEPES, 100 mM NaCl, 0.1% BSA, ... | - |
Data from ChEMBL 36 via Core Engine