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Compound Detail

CHEMBL4212186

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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212186
Phase Preclinical
Structure Type MOL
InChI Key NGFDENLSEDFSFN-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.45
ALogP
8
HBA
3
HBD
122.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O4S
MW 467.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 8.85 8.85 1.4 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.96 7.96 11.0 3
Histone deacetylase 6
CHEMBL1865
 IC50 7.82 7.82 15.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.46 6.27 345.0 2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.68 5.68 2090.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.5 5.5 3200.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.43 5.43 3720.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.545 hr Homo sapiens
T1/2 0.08667 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 = 1.4 nM 8.85 Inhibition of PDE6C (unknown origin) using FAM-cGMP as substrate by fluorescence... 29549837
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 11.0 nM 7.96 Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 express... 29549837
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 11.0 nM 7.96 Inhibition of PDE5 (unknown origin) 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 11.0 nM 7.96 Inhibition of PDE5A (unknown origin) 38614063
Histone deacetylase 6 IC50 = 15.0 nM 7.82 Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expresse... 29549837
Histone deacetylase 1 IC50 = 345.0 nM 6.46 Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 exp... 29549837
Histone deacetylase 1 IC50 = 841.0 nM 6.08 Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 exp... 29549837
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 2090.0 nM 5.68 Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-termin... 29549837
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 3200.0 nM 5.5 Inhibition of PDE3A (unknown origin) using FAM-cGMP as substrate by fluorescence... 29549837
Histone deacetylase 2 IC50 = 3720.0 nM 5.43 Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expresse... 29549837

Literature References

PubMed DOI Target Context # Activities
29549837 10.1016/j.ejmech.2018.03.005 Histone deacetylase 6 7
29549837 10.1016/j.ejmech.2018.03.005 Unchecked 7
29549837 10.1016/j.ejmech.2018.03.005 Histone deacetylase 1 3
29549837 10.1016/j.ejmech.2018.03.005 Mus musculus 3
29549837 10.1016/j.ejmech.2018.03.005 ADMET 2
38614063 10.1016/j.ejmech.2024.116386 cGMP-specific 3',5'-cyclic phosphodiesterase 1
29549837 10.1016/j.ejmech.2018.03.005 Histone deacetylase 8 1
29549837 10.1016/j.ejmech.2018.03.005 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
29549837 10.1016/j.ejmech.2018.03.005 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
29549837 10.1016/j.ejmech.2018.03.005 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
29549837 10.1016/j.ejmech.2018.03.005 Cytochrome P450 3A4 1
29549837 10.1016/j.ejmech.2018.03.005 Cytochrome P450 2D6 1
29549837 10.1016/j.ejmech.2018.03.005 Cytochrome P450 2C9 1
29549837 10.1016/j.ejmech.2018.03.005 Cytochrome P450 2C19 1
29549837 10.1016/j.ejmech.2018.03.005 Cytochrome P450 1A2 1
29549837 10.1016/j.ejmech.2018.03.005 Neuron 1
29549837 10.1016/j.ejmech.2018.03.005 No relevant target 1
29549837 10.1016/j.ejmech.2018.03.005 THLE-2 1
29549837 10.1016/j.ejmech.2018.03.005 cGMP-specific 3',5'-cyclic phosphodiesterase 1
29549837 10.1016/j.ejmech.2018.03.005 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1

Data from ChEMBL 36 via Core Engine