Compound Detail
CHEMBL5822435
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(C(C)(C)O)c3)c12
Basic Information
| ChEMBL ID | CHEMBL5822435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDXJEQFNWVGIH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
5.59
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | Ki | 8.33 | 8.27 | 4.7 | 2 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Ki | 8.28 | 8.0867 | 5.2 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 3 | Ki | = | 4.7 | nM | 8.33 | 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 3 | Ki | = | 6.1 | nM | 8.21 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 4 | Ki | = | 7.9 | nM | 8.1 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 2 | Ki | = | 8.8 | nM | 8.06 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
| Bromodomain-containing protein 2 | Ki | = | 12.0 | nM | 7.92 | FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... | - |
Data from ChEMBL 36 via Core Engine