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Compound Detail

CHEMBL100562

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CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100562
Phase Preclinical
Structure Type MOL
InChI Key BTADKUGGGUCABZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
2.79
ALogP
12
HBA
3
HBD
167.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N8O4S2
MW 516.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 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