Compound Detail
CHEMBL2408940
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COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5OC(C)=O)C3=O)C(=O)C1=C(O)C=C[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL2408940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJJVWWCXCQUGER-UAZACNSMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.6
MW (Da)
2.99
ALogP
12
HBA
5
HBD
197.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-1 CHEMBL6093 | Kd | 7.74 | 7.74 | 18.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-1 | Kd | = | 18.25 | nM | 7.74 | Binding affinity to human calmodulin expressed in Escherichia coli using M124C-m... | 23876004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23876004 | 10.1021/np4002477 | Calmodulin-1 | 4 |
Data from ChEMBL 36 via Core Engine