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Compound Detail

CHEMBL1916132

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Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916132
Phase Preclinical
Structure Type MOL
InChI Key SCPJKGGAIWBYON-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

390.8
MW (Da)
5.54
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClF3N4
MW 390.80
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 9.15 9.15 0.7 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 6.49 6.49 325.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Homo sapiens
T1/2 0.2833 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 = 0.7 nM 9.15 Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u... 21988093
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 325.0 nM 6.49 Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation... 21988093

Literature References

PubMed DOI Target Context # Activities
21988093 10.1021/jm2009138 Unchecked 10
21988093 10.1021/jm2009138 Rattus norvegicus 4
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