Compound Detail
CHEMBL4536031
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COc1cc(Cl)c(C(=O)N[C@@H](CN[C@H]2CC[C@@H](N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL4536031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSISGUIVBKDTQO-QIKYYPRYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
654.3
MW (Da)
6.84
ALogP
7
HBA
4
HBD
125.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2B CHEMBL2176775 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 7.66 | 7.22 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2B | IC50 | = | 20.0 | nM | 7.7 | Displacement of tetra-acetylated H4 peptide from ATAD2B (unknown origin) | 38733345 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of N-terminal Hexahistidine-GST-tagged human ATAD2 bromodomain expres... | 38197367 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 166.0 | nM | 6.78 | Induction of ATAD2 bromodomain (unknown origin) dimerization | 29851477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 10 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| 29851477 | 10.1021/acs.jmedchem.8b00378 | ATPase family AAA domain-containing protein 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| 38197367 | 10.1021/acs.jmedchem.3c01861 | ATPase family AAA domain-containing protein 2 | 1 |
| 38733345 | 10.1021/acs.jmedchem.4c00210 | ATPase family AAA domain-containing protein 2B | 1 |
Data from ChEMBL 36 via Core Engine