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Compound Detail

CHEMBL1916108

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Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916108
Phase Preclinical
Structure Type MOL
InChI Key HZQYJFKDDWTULI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.89
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N4
MW 356.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 3 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 8.13 8.13 7.4 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.87 7.87 13.6 1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 5.87 5.87 1340.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4 hr Homo sapiens
T1/2 0.25 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 = 7.4 nM 8.13 Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u... 21988093
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 13.6 nM 7.87 Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation... 21988093
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 1340.0 nM 5.87 Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation... 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