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Compound Detail

CHEMBL431377

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CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431377
Phase Preclinical
Structure Type MOL
InChI Key RRRMTTFOHGYQIH-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
5.76
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N5O
MW 501.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.38

Activity Summary

IC50 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 1
CHEMBL2097166
 IC50 9.22 9.22 0.6 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 7.32 7.32 48.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.7 6.7 200.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.7 6.7 200.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 6.7 6.7 200.0 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL3477
 IC50 5.75 5.75 1800.0 1
Phosphodiesterase 3B
CHEMBL5129
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 1 IC50 = 0.6 nM 9.22 Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... 9216839
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 48.0 nM 7.32 Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease... 28406621
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 200.0 nM 6.7 Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... 9216839
Phosphodiesterase 4 IC50 = 200.0 nM 6.7 Inhibition of canine kidney Phosphodiesterase 4 (PDE4) 9216839
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 200.0 nM 6.7 Inhibition of PDE5 (unknown origin) 24856068
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1800.0 nM 5.75 Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2) 9216839
Phosphodiesterase 3B IC50 = 7000.0 nM 5.16 Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear... 9216839

Literature References

PubMed DOI Target Context # Activities
28406621 10.1021/acs.jmedchem.7b00302 Liver 2
9216839 10.1021/jm9608467 Phosphodiesterase 1 1
9216839 10.1021/jm9608467 Phosphodiesterase 3B 1
9216839 10.1021/jm9608467 cGMP-specific 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 Phosphodiesterase 4 1
9216839 10.1021/jm9608467 Rattus norvegicus 1
24856068 10.1016/j.bmcl.2014.05.004 cGMP-specific 3',5'-cyclic phosphodiesterase 1
28406621 10.1021/acs.jmedchem.7b00302 Unchecked 1
28406621 10.1021/acs.jmedchem.7b00302 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
28406621 10.1021/acs.jmedchem.7b00302 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
28406621 10.1021/acs.jmedchem.7b00302 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine