Compound Detail
CHEMBL2113064
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CO[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL2113064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMMGUHANGUWNBN-VHEIIQRDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.13
ALogP
6
HBA
2
HBD
77.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 2.9 | nM | 8.54 | Inhibition of baculovirus expressed human trkA | 15916429 |
| Unchecked | IC50 | = | 114.0 | nM | 6.94 | Inhibition of [gamma-32P]-ATP binding to protein kinase C (1.5 ng) done for 10 m... | 15916429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916429 | 10.1021/jm040178m | Unchecked | 2 |
| 15916429 | 10.1021/jm040178m | High affinity nerve growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine