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Compound Detail

CHEMBL181530

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CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cccnc2)CCC3)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181530
Phase Preclinical
Structure Type MOL
InChI Key QHYVULOKROYMML-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
2.92
ALogP
11
HBA
2
HBD
108.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N8O2S
MW 494.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of Phosphodiesterase 7 15780616

Literature References

PubMed DOI Target Context # Activities
15780616 10.1016/j.bmcl.2005.02.025 Unchecked 6

Data from ChEMBL 36 via Core Engine