Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL307639

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307639
Phase Preclinical
Structure Type MOL
InChI Key NBLBCGUCPBXKOV-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
0.23
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H18N4O3
MW 266.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.21

Activity Summary

IC50 11 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 5.6667 240.0 3
Phosphodiesterase 1
CHEMBL2095150
 IC50 5.28 5.28 5200.0 1
Phosphodiesterase 1
CHEMBL2097166
 IC50 5.1 5.1 8000.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.0 5.0 10000.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 5.0 5.0 10000.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 Inhibition of PDE3 (unknown origin) by fluorescent based assay 38000211
Phosphodiesterase 1 IC50 = 5200.0 nM 5.28 Inhibition of Calmodulin Sensitive Phosphodiesterase 1 from pig coronary artery 2423691
Unchecked IC50 = 5200.0 nM 5.28 Inhibition of Peak I phosphodiesterase from pig coronary arteries 6276544
Phosphodiesterase 1 IC50 = 8000.0 nM 5.1 Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... 9216839
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of PDE1 (unknown origin) 38000211
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10000.0 nM 5.0 Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... 9216839
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 10000.0 nM 5.0 Inhibition of human recombinant PDE1A3 expressed in baculovirus-infected insect ... 19303290
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10000.0 nM 5.0 Inhibition of PDE5 (unknown origin) 38000211

Literature References

PubMed DOI Target Context # Activities
6276544 10.1021/jm00140a008 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38000211 10.1016/j.ejmech.2023.115967 Unchecked 2
2423691 10.1021/jm00156a013 Phosphodiesterase 1 1
2423691 10.1021/jm00156a013 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
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
19303290 10.1016/j.bmcl.2009.03.007 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
17417631 10.1038/nchembio873 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38000211 10.1016/j.ejmech.2023.115967 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine