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Compound Detail

CHEMBL3900593

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CCOc1ccc(CC2CC(C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900593
Phase Preclinical
Structure Type MOL
InChI Key WFSWUBOROARLDR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.36
ALogP
7
HBA
3
HBD
122.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O4
MW 425.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 8.59 8.59 2.6 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.22 7.22 60.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.04 7.04 91.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.51 6.51 310.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.49 6.49 322.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.31 6.31 490.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 0.1667 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 = 2.6 nM 8.59 Inhibition of recombinant N-terminal GST tagged PDE6C (unknown origin) expressed... 27606546
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 60.0 nM 7.22 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 27606546
Histone deacetylase 6 IC50 = 91.0 nM 7.04 Inhibition of full length recombinant human N-terminal GST tagged HDAC6 expresse... 27606546
Histone deacetylase 1 IC50 = 310.0 nM 6.51 Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 exp... 27606546
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 322.0 nM 6.49 Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-termin... 27606546
Histone deacetylase 2 IC50 = 490.0 nM 6.31 Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expresse... 27606546
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 1800.0 nM 5.75 Inhibition of recombinant PDE3A (unknown origin) expressed in baculovirus infect... 27606546

Literature References

PubMed DOI Target Context # Activities
27606546 10.1021/acs.jmedchem.6b00908 NON-PROTEIN TARGET 9
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 6 5
27606546 10.1021/acs.jmedchem.6b00908 ADMET 4
27606546 10.1021/acs.jmedchem.6b00908 Unchecked 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 Histone deacetylase 1 1
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 2 1
27606546 10.1021/acs.jmedchem.6b00908 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
27606546 10.1021/acs.jmedchem.6b00908 No relevant target 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