Compound Detail
CHEMBL3763271
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3763271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZTAZJDYGSXAMS-WUFINQPMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
6.48
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.5 | 9.5 | 0.3 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.3162 | nM | 9.5 | Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate ... | 26935942 |
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 316.23 | nM | 6.5 | Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate ... | 26935942 |
| DNA (cytosine-5)-methyltransferase 3A | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for ... | 38746896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38746896 | 10.1021/acsmedchemlett.3c00528 | DNA (cytosine-5)-methyltransferase 3A | 2 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | Class 1 phosphodiesterase PDEB1 | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | Trypanosoma brucei brucei | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | MRC5 | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine