Compound Detail
CHEMBL2022222
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COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1O
Basic Information
| ChEMBL ID | CHEMBL2022222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLUICHUIBBYUNP-PCFFTZKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.84
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance e... | 22204607 |
| Plasmodium falciparum | IC50 | = | 610.0 | nM | 6.21 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GHA ... | 22204607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine