Compound Detail
CHEMBL4204999
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COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4204999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STNWAGAHKRPYDJ-LEWJYISDSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.11
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.0
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 7.0 | 7.0 | 100.0 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 5.7 | 5.7 | 1995.3 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.2 | 5.185 | 6309.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cell... | 29672041 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 1995.26 | nM | 5.7 | Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cell... | 29672041 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 1995.26 | nM | 5.7 | Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s... | 31327675 |
| Trypanosoma brucei | IC50 | = | 6309.57 | nM | 5.2 | Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... | 31327675 |
| Trypanosoma brucei | IC50 | = | 6700.0 | nM | 5.17 | Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei Squi... | 29672041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29672041 | 10.1021/acs.jmedchem.7b01670 | Trypanosoma brucei | 1 |
| 29672041 | 10.1021/acs.jmedchem.7b01670 | MRC5 | 1 |
| 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 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Class 1 phosphodiesterase PDEB1 | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Trypanosoma brucei | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine