Compound Detail
CHEMBL5094121
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Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL5094121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJZDNECTVMILSV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
5.69
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta CHEMBL3860 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.11 | 5.11 | 7700.0 | 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 | Ki | = | 26.0 | nM | 7.58 | Binding affinity to PDE delta (unknown origin) assessed as dissociation constant... | 35178186 |
| SW480 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human SW480 cells assessed as cell growth inh... | 35178186 |
| HCT-116 | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human HCT-116 cells assessed as cell growth i... | 35178186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35178186 | 10.1021/acsmedchemlett.1c00670 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | 4 |
| 35178186 | 10.1021/acsmedchemlett.1c00670 | Unchecked | 4 |
| 35178186 | 10.1021/acsmedchemlett.1c00670 | SW480 | 3 |
| 35178186 | 10.1021/acsmedchemlett.1c00670 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine