Compound Detail
CHEMBL5218552
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COC(=O)[C@@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
Basic Information
| ChEMBL ID | CHEMBL5218552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHTFJTUBYAPEAW-KRWDZBQOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.9
MW (Da)
2.81
ALogP
10
HBA
1
HBD
117.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Kd 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 10 CHEMBL5854 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Adenylate cyclase type 10 CHEMBL5854 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Adenylate cyclase type 10 CHEMBL5169208 | IC50 | 7.71 | 7.71 | 19.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 10 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 min... | 36346696 |
| Adenylate cyclase type 10 | Kd | = | 2.5 | nM | 8.6 | Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation... | 36346696 |
| Adenylate cyclase type 10 | IC50 | = | 19.6 | nM | 7.71 | Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimula... | 36346696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36346696 | 10.1021/acs.jmedchem.2c01133 | Adenylate cyclase type 10 | 4 |
Data from ChEMBL 36 via Core Engine