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Compound Detail

CHEMBL1916114

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COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916114
Phase Preclinical
Structure Type MOL
InChI Key ASGYMMSFTYPPJZ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.02
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.55
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 C19H17FN4O
MW 336.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 5 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 9.26 9.26 0.6 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.04 7.04 92.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 5.66 5.66 2200.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.29 5.29 5165.0 1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha
CHEMBL3741
 IC50 4.86 4.86 13700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.55 nM 9.26 Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u... 21988093
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 92.0 nM 7.04 Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation... 21988093
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 2200.0 nM 5.66 Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillatio... 21988093
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5165.0 nM 5.29 Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation... 21988093
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha IC50 = 13700.0 nM 4.86 Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillatio... 21988093

Literature References

PubMed DOI Target Context # Activities
21988093 10.1021/jm2009138 Unchecked 9
21988093 10.1021/jm2009138 ADMET 3
21988093 10.1021/jm2009138 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
21988093 10.1021/jm2009138 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
21988093 10.1021/jm2009138 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
21988093 10.1021/jm2009138 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
21988093 10.1021/jm2009138 3',5'-cyclic-AMP phosphodiesterase 4A 1
21988093 10.1021/jm2009138 cGMP-specific 3',5'-cyclic phosphodiesterase 1
21988093 10.1021/jm2009138 Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha 1
21988093 10.1021/jm2009138 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
21988093 10.1021/jm2009138 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
21988093 10.1021/jm2009138 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
21988093 10.1021/jm2009138 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine