Compound Detail
CHEMBL4472979
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CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4472979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWBBCSKXUXMTJY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
647.3
MW (Da)
4.50
ALogP
8
HBA
2
HBD
124.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta CHEMBL3860 | Kd | 9.96 | 9.825 | 0.1 | 2 |
| Unchecked CHEMBL612545 | Kd | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Kd | = | 0.11 | nM | 9.96 | Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged hum... | 38758695 |
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Kd | = | 0.203 | nM | 9.69 | Binding affinity to PDEdelta (unknown origin) | 30562696 |
| Unchecked | Kd | = | 16.0 | nM | 7.8 | Fluorescence Polarization Assay: Binding to PDEδ was validated and quantified by... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Unchecked | 3 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | NCI-H358 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | T-24 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Hs-578T | 1 |
| 30562696 | 10.1016/j.ejmech.2018.12.018 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW480 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | MDA-MB-231 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | PANC-1 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW-403 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | MIA PaCa-2 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW-620 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | 1 |
Data from ChEMBL 36 via Core Engine