Compound Detail
CHEMBL4204966
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)NCCO)cc1
Basic Information
| ChEMBL ID | CHEMBL4204966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLYZYBSDRODYRP-RRPNLBNLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.05
ALogP
6
HBA
3
HBD
120.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 398.11 | nM | 6.4 | Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cell... | 29672041 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 3162.28 | nM | 5.5 | Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cell... | 29672041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29672041 | 10.1021/acs.jmedchem.7b01670 | Unchecked | 1 |
| 29672041 | 10.1021/acs.jmedchem.7b01670 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 29672041 | 10.1021/acs.jmedchem.7b01670 | Class 1 phosphodiesterase PDEB1 | 1 |
Data from ChEMBL 36 via Core Engine