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Compound Detail

CHEMBL3936651

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CCOc1ccc(OC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936651
Phase Preclinical
Structure Type MOL
InChI Key GDXUQGMYOAPPJF-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
2.24
ALogP
11
HBA
3
HBD
160.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N8O5
MW 534.58
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 9.89 9.89 0.1 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.0 8.0 10.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.18 7.18 66.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.43 6.43 373.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.37 6.37 432.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 6.12 6.12 750.0 1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 5.32 5.32 4800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 0.13 nM 9.89 Inhibition of recombinant N-terminal GST tagged PDE6C (unknown origin) expressed... 27606546
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 27606546
Histone deacetylase 1 IC50 = 66.0 nM 7.18 Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 exp... 27606546
Histone deacetylase 6 IC50 = 373.0 nM 6.43 Inhibition of full length recombinant human N-terminal GST tagged HDAC6 expresse... 27606546
Histone deacetylase 2 IC50 = 432.0 nM 6.37 Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expresse... 27606546
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 750.0 nM 6.12 Inhibition of recombinant PDE3A (unknown origin) expressed in baculovirus infect... 27606546
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 4800.0 nM 5.32 Inhibition of full length recombinant human N-terminal GST tagged PDE9A2 express... 27606546

Literature References

PubMed DOI Target Context # Activities
27606546 10.1021/acs.jmedchem.6b00908 NON-PROTEIN TARGET 6
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 6 5
27606546 10.1021/acs.jmedchem.6b00908 ADMET 4
27606546 10.1021/acs.jmedchem.6b00908 cGMP-specific 3',5'-cyclic phosphodiesterase 3
27606546 10.1021/acs.jmedchem.6b00908 Mus musculus 3
27606546 10.1021/acs.jmedchem.6b00908 Unchecked 2
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 1 1
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 2 1
27606546 10.1021/acs.jmedchem.6b00908 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
27606546 10.1021/acs.jmedchem.6b00908 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
27606546 10.1021/acs.jmedchem.6b00908 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1

Data from ChEMBL 36 via Core Engine