Compound Detail
CHEMBL3142447
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O=P1(O)OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL3142447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNYDJIQZUWWZMD-ZDXOVATRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
3.50
ALogP
11
HBA
3
HBD
140.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.54 | 4.395 | 29000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of cAMP phosphodiesterase preparation from rabbit lung at a substrate... | 6245211 |
| Phosphodiesterase 4 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of cAMP phosphodiesterase preparation from bovine heart at a substrat... | 6245211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6245211 | 10.1021/jm00177a007 | Phosphodiesterase 4 | 3 |
| 6245211 | 10.1021/jm00177a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine