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Compound Detail

CHEMBL317302

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CCOC(=O)c1sc(Nc2nc(NCc3ccc4c(c3)OCO4)c3c(ncn3CC)n2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317302
Phase Preclinical
Structure Type MOL
InChI Key CCLNHCXXZWFJPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
3.87
ALogP
12
HBA
2
HBD
125.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O4S
MW 481.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of Phosphodiesterase 7 15125967

Literature References

PubMed DOI Target Context # Activities
15125967 10.1016/j.bmcl.2004.03.021 Unchecked 6

Data from ChEMBL 36 via Core Engine