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Compound Detail

CHEMBL4062273

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COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C(C)=O)C3)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062273
Phase Preclinical
Structure Type MOL
InChI Key YLBRHUHHQIYMSH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
4.29
ALogP
5
HBA
1
HBD
78.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN4O2
MW 420.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 7 meas. best 10.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 10.36 10.2775 0.0 4
Phosphodiesterase 6
CHEMBL2097163
 IC50 7.52 7.52 30.1 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 7.52 7.52 30.1 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.07 hr Mus musculus
T1/2 0.05333 hr Mus musculus
T1/2 0.1 hr Homo sapiens
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.044 nM 10.36 Inhibition Assay: A series of dilutions of the test compounds were prepared with... -
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.056 nM 10.25 Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate afte... 28985058
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.056 nM 10.25 Inhibition of PDE5 (unknown origin) using FAM-cGMP or FAM-cAMP as substrate incu... 35033884
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.056 nM 10.25 Inhibition Assay: A series of dilutions of the test compounds were prepared with... -
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 30.1 nM 7.52 Inhibition of human recombinant PDE6C using FAM-labelled cGMP as substrate after... 28985058
Phosphodiesterase 6 IC50 = 30.1 nM 7.52 Inhibition of PDE6 (unknown origin) using FAM-cGMP or FAM-cAMP as substrate incu... 35033884
Unchecked IC50 = 30.1 nM 7.52 Inhibition Assay: A series of dilutions of the test compounds were prepared with... -

Literature References

PubMed DOI Target Context # Activities
28985058 10.1021/acs.jmedchem.7b00979 Mus musculus 15
28985058 10.1021/acs.jmedchem.7b00979 Hippocampus 2
28985058 10.1021/acs.jmedchem.7b00979 Liver 2
28985058 10.1021/acs.jmedchem.7b00979 cGMP-specific 3',5'-cyclic phosphodiesterase 1
28985058 10.1021/acs.jmedchem.7b00979 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
28985058 10.1021/acs.jmedchem.7b00979 Unchecked 1
28985058 10.1021/acs.jmedchem.7b00979 No relevant target 1
28985058 10.1021/acs.jmedchem.7b00979 Plasma 1
28985058 10.1021/acs.jmedchem.7b00979 Brain 1
28985058 10.1021/acs.jmedchem.7b00979 ADMET 1
35033884 10.1016/j.bmc.2022.116614 No relevant target 1
35033884 10.1016/j.bmc.2022.116614 cGMP-specific 3',5'-cyclic phosphodiesterase 1
35033884 10.1016/j.bmc.2022.116614 Phosphodiesterase 6 1

Data from ChEMBL 36 via Core Engine