Compound Detail
CHEMBL4750026
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CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4750026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVNJEOWUACVYQG-XLIKFSOKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
958.1
MW (Da)
-7.34
ALogP
15
HBA
17
HBD
462.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
35
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | Kd | 4.66 | 4.66 | 22000.0 | 1 |
| ATPase family AAA domain-containing protein 2B CHEMBL2176775 | Kd | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 | Kd | = | 22000.0 | nM | 4.66 | Binding affinity to N-terminal GST tagged human ATAD2 (1-20 residues) expressed ... | 33084328 |
| ATPase family AAA domain-containing protein 2B | Kd | = | 48000.0 | nM | 4.32 | Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expre... | 33084328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33084328 | 10.1021/acs.jmedchem.0c01178 | ATPase family AAA domain-containing protein 2B | 2 |
| 33084328 | 10.1021/acs.jmedchem.0c01178 | Unchecked | 2 |
| 33084328 | 10.1021/acs.jmedchem.0c01178 | ATPase family AAA domain-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine