Compound Detail
CHEMBL1094591
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1094591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJSPLYGHRKDZNE-ZEQKJWHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
4.82
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization a... | 20206015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20206015 | 10.1016/j.ejmech.2009.10.046 | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 20206015 | 10.1016/j.ejmech.2009.10.046 | HT-29 | 2 |
Data from ChEMBL 36 via Core Engine