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Compound Detail

CHEMBL910

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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12

Basic Information

ChEMBL ID CHEMBL910
Phase Preclinical
Structure Type MOL
InChI Key UZTKBZXHEOVDRL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
1.27
ALogP
8
HBA
2
HBD
122.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O4S
MW 460.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
IC50 8.24 8.24 5.7 2
Phosphodiesterase 1
CHEMBL2111322
IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/0960-894X(96)00323-X Phosphodiesterase 1 1
- 10.1016/0960-894X(96)00323-X Phosphodiesterase 3 1
- 10.1016/0960-894X(96)00323-X cGMP-specific 3',5'-cyclic phosphodiesterase 1
- 10.1016/0960-894X(96)00323-X No relevant target 1
18656371 10.1016/j.bmc.2008.07.022 cGMP-specific 3',5'-cyclic phosphodiesterase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine