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Compound Detail

CHEMBL340785

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CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340785
Phase Preclinical
Structure Type MOL
InChI Key GDZXNMWZXLDEKG-MRVPVSSYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.51
ALogP
3
HBA
2
HBD
70.6
PSA (Ų)
0.83
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 C13H15N3O2
MW 245.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.87

Activity Summary

IC50 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 IC50 7.8 7.615 16.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 7.62 7.32 24.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.0 L/hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 16.0 nM 7.8 Inhibition of human recombinant PDE3B 31749907
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 24.0 nM 7.62 Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residue... 31749907
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 37.0 nM 7.43 Inhibitory concentration required to inhibit human phosphodiesterase 3B expresse... 14592490
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 96.0 nM 7.02 Inhibitory concentration required to inhibit human phosphodiesterase 3A expresse... 14592490

Literature References

PubMed DOI Target Context # Activities
19603833 10.1021/jm9004658 Homo sapiens 2
31749907 10.1021/acsmedchemlett.9b00360 Unchecked 2
14592490 10.1016/j.bmcl.2003.08.056 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
14592490 10.1016/j.bmcl.2003.08.056 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
31749907 10.1021/acsmedchemlett.9b00360 A498 1
31749907 10.1021/acsmedchemlett.9b00360 HeLa 1
31749907 10.1021/acsmedchemlett.9b00360 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
31749907 10.1021/acsmedchemlett.9b00360 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1

Data from ChEMBL 36 via Core Engine