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Compound Detail

CHEMBL4289050

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CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289050
Phase Preclinical
Structure Type MOL
InChI Key PAOJOHTYHBWEAR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
3.03
ALogP
9
HBA
2
HBD
120.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N5O5
MW 485.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 5.29 5.29 5070.0 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 5.26 5.26 5430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 5070.0 nM 5.29 Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by P... 30245393
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 5070.0 nM 5.29 Inhibition of PDE7A (unknown origin) 37269667
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 5430.0 nM 5.26 Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by P... 30245393
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 5430.0 nM 5.26 Inhibition of human PDE4B by luminescence assay 37269667

Literature References

PubMed DOI Target Context # Activities
30245393 10.1016/j.ejmech.2018.09.021 Rattus norvegicus 9
30245393 10.1016/j.ejmech.2018.09.021 Mus musculus 8
30245393 10.1016/j.ejmech.2018.09.021 Transient receptor potential cation channel subfamily A member 1 3
30245393 10.1016/j.ejmech.2018.09.021 ADMET 3
30245393 10.1016/j.ejmech.2018.09.021 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
30245393 10.1016/j.ejmech.2018.09.021 3',5'-cyclic-AMP phosphodiesterase 4B 1
37269667 10.1016/j.ejmech.2023.115392 3',5'-cyclic-AMP phosphodiesterase 4B 1
37269667 10.1016/j.ejmech.2023.115392 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine