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Compound Detail

CHEMBL1463540

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O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1463540
Phase Preclinical
Structure Type MOL
InChI Key SRUIZVZXCPBTGE-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

370.9
MW (Da)
3.69
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN4OS
MW 370.87
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.15

Activity Summary

IC50 10 meas. best 6.43
EC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.43 6.43 370.0 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 6.34 6.34 460.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 6.34 6.2867 460.0 3
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 5.64 5.64 2300.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.46 5.46 3500.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.41 5.41 3900.0 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 5.39 5.39 4100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.2 5.2 6300.0 1
Unchecked
CHEMBL612545
 EC50 4.88 4.88 13140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 370.0 nM 6.43 Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 express... 28406621
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 460.0 nM 6.34 Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease... 28406621
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 460.0 nM 6.34 Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expresse... 28406621
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 550.0 nM 6.26 PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 550.0 nM 6.26 in vitro enzymatic assay: The selectivity of compounds of the present invention ... -
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 2300.0 nM 5.64 Inhibition of N-terminal GST-tagged full length recombinant human PDE11A4 expres... 28406621
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 3500.0 nM 5.46 Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolys... 28406621
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 3900.0 nM 5.41 Inhibition of PDE4D3 (unknown origin) assessed as decrease in FAM-cAMP hydrolysi... 28406621
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4100.0 nM 5.39 Inhibition of PDE2A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysi... 28406621
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6300.0 nM 5.2 Inhibition of human ERG 28406621
Unchecked EC50 = 13330.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 13140.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -

Literature References

PubMed DOI Target Context # Activities
28406621 10.1021/acs.jmedchem.7b00302 Unchecked 10
28406621 10.1021/acs.jmedchem.7b00302 Liver 2
28406621 10.1021/acs.jmedchem.7b00302 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
28406621 10.1021/acs.jmedchem.7b00302 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
28406621 10.1021/acs.jmedchem.7b00302 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
28406621 10.1021/acs.jmedchem.7b00302 3',5'-cyclic-AMP phosphodiesterase 4D 1
28406621 10.1021/acs.jmedchem.7b00302 cGMP-specific 3',5'-cyclic phosphodiesterase 1
28406621 10.1021/acs.jmedchem.7b00302 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
28406621 10.1021/acs.jmedchem.7b00302 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
28406621 10.1021/acs.jmedchem.7b00302 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
28406621 10.1021/acs.jmedchem.7b00302 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
28406621 10.1021/acs.jmedchem.7b00302 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
28406621 10.1021/acs.jmedchem.7b00302 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
28406621 10.1021/acs.jmedchem.7b00302 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine