Compound Detail
CHEMBL284745
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COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL284745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNZPKXUYPCLKGI-YYKZIPJASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
4.14
ALogP
5
HBA
1
HBD
78.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 420.0 | nM | 6.38 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GHA ... | 22204607 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombina... | 12668004 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance e... | 22204607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204607 | 10.1021/jm201422e | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 22204607 | 10.1021/jm201422e | Unchecked | 2 |
| 12668004 | 10.1016/s0960-894x(03)00159-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12668004 | 10.1016/s0960-894x(03)00159-8 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 22204607 | 10.1021/jm201422e | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 22204607 | 10.1021/jm201422e | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 22204607 | 10.1021/jm201422e | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 22204607 | 10.1021/jm201422e | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 22204607 | 10.1021/jm201422e | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 22204607 | 10.1021/jm201422e | Phosphodiesterase 4 | 1 |
| 22204607 | 10.1021/jm201422e | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 22204607 | 10.1021/jm201422e | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 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