Compound Detail
CHEMBL2022213
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Cn1ccnc1CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
Basic Information
| ChEMBL ID | CHEMBL2022213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIZLHEFEULEPHE-XGBAOLAVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.59
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of PDE5 (unknown origin) | 33528252 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance e... | 22204607 |
| Plasmodium falciparum | IC50 | = | 800.0 | nM | 6.1 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GHA ... | 22204607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204607 | 10.1021/jm201422e | Unchecked | 1 |
| 22204607 | 10.1021/jm201422e | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 22204607 | 10.1021/jm201422e | Plasmodium falciparum | 1 |
| 22204607 | 10.1021/jm201422e | MRC5 | 1 |
| 22204607 | 10.1021/jm201422e | ADMET | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine