Compound Detail
CHEMBL4216094
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CO[C@@H]1CNC[C@H](OCC2CCC(F)(F)CC2)[C@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL4216094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPMMWAOCCOULO-CUYJMHBOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
4.21
ALogP
7
HBA
3
HBD
101.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | Kd | 5.51 | 5.51 | 3100.0 | 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 | = | 3100.0 | nM | 5.51 | Binding affinity to ATAD2 (unknown origin) by isothermal titration calorimetry | 29170712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29170712 | 10.1039/C6MD00373G | ATPase family AAA domain-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine