Compound Detail
CHEMBL4752365
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NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CNC(=O)CCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CS)C(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4752365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYMUDHWDJWDNKJ-UPEYODETSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
832.9
MW (Da)
-7.76
ALogP
19
HBA
15
HBD
392.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.36 | 8.36 | 4.4 | 1 |
| microRNA 21 CHEMBL1615322 | Kd | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4.36 | nM | 8.36 | Binding affinity to miR-21 (unknown origin) assessed as dissociation constant | 34060847 |
| microRNA 21 | Kd | = | 16.0 | nM | 7.8 | Binding affinity to pre-miRNA21 (unknown origin) by SPR assay | 30109002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30109002 | 10.1039/c8md00092a | microRNA 21 | 5 |
| 30109002 | 10.1039/c8md00092a | Unchecked | 2 |
| 30109002 | 10.1039/c8md00092a | MCF7 | 2 |
| 30109002 | 10.1039/c8md00092a | Staphylococcus aureus | 2 |
| 34060847 | 10.1021/acs.jmedchem.1c00154 | Unchecked | 2 |
| 30109002 | 10.1039/c8md00092a | Escherichia coli | 1 |
| 30109002 | 10.1039/c8md00092a | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine