Compound Detail
CHEMBL5752076
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(C)CC4)cc(C(C)(C)C)c3)c12
Basic Information
| ChEMBL ID | CHEMBL5752076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYXCJLYWFUGRHO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
6.49
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | Ki | 8.96 | 8.58 | 1.1 | 2 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Ki | 8.66 | 8.4067 | 2.2 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 3 | Ki | = | 1.1 | nM | 8.96 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 2 | Ki | = | 2.2 | nM | 8.66 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 2 | Ki | = | 5.2 | nM | 8.28 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 2 | Ki | = | 5.3 | nM | 8.28 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 3 | Ki | = | 6.3 | nM | 8.2 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 4 | Ki | = | 9.0 | nM | 8.05 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
Data from ChEMBL 36 via Core Engine