Compound Detail
CHEMBL456617
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Basic Information
| ChEMBL ID | CHEMBL456617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQHOSMPOYDBZSO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
4.70
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 6.3 | 6.195 | 501.2 | 2 |
| Cyclic nucleotide specific phosphodiesterase CHEMBL1681621 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human PDE4 after 30 mins | 20625148 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 501.19 | nM | 6.3 | Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq... | 19049349 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 820.0 | nM | 6.09 | Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq... | 19049349 |
| Cyclic nucleotide specific phosphodiesterase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Trypanosoma cruzi Y PDEC after 30 mins | 20625148 |
| Trypanosoma cruzi | IC50 | = | 2300.0 | nM | 5.64 | Antimicrobial activity against Trypanosoma cruzi Y infected in rat L6E9 myoblast... | 20625148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19049349 | 10.1021/jm701635j | 3',5'-cyclic-AMP phosphodiesterase 4D | 2 |
| 20625148 | 10.1128/aac.00313-10 | ADMET | 1 |
| 20625148 | 10.1128/aac.00313-10 | Phosphodiesterase 4 | 1 |
| 20625148 | 10.1128/aac.00313-10 | Cyclic nucleotide specific phosphodiesterase | 1 |
| 20625148 | 10.1128/aac.00313-10 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine