Compound Detail
CHEMBL4453005
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COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4453005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTKHZHDPXJBJRV-LOSJGSFVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
3.92
ALogP
7
HBA
0
HBD
108.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.32
Ki 2 meas. best 9.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Ki | 9.81 | 9.81 | 0.2 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 7.51 | 7.51 | 30.9 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.32 | 6.32 | 478.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | Ki | = | 0.1549 | nM | 9.81 | Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP a... | 32196340 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 30.9 | nM | 7.51 | Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escher... | 32196340 |
| Trypanosoma brucei | IC50 | = | 478.63 | nM | 6.32 | Antitrypanosomal activity against Trypanosoma brucei Squib 427 assessed as reduc... | 32196340 |
| Unchecked | IC50 | = | 31622.78 | nM | 4.5 | Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell viabilit... | 32196340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32196340 | 10.1021/acs.jmedchem.9b00985 | ADMET | 2 |
| 32196340 | 10.1021/acs.jmedchem.9b00985 | Trypanosoma brucei | 1 |
| 32196340 | 10.1021/acs.jmedchem.9b00985 | Unchecked | 1 |
| 32196340 | 10.1021/acs.jmedchem.9b00985 | Class 1 phosphodiesterase PDEB1 | 1 |
| 32196340 | 10.1021/acs.jmedchem.9b00985 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine