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Compound Detail

CHEMBL164128

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CCOc1ccc2c(c1)sc1[n+]2C(=O)C(CC)C(=O)N1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164128
Phase Preclinical
Structure Type MOL
InChI Key UFAXABPZNIVOPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.01
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N2O3S+
MW 345.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heart phosphodiesterase
CHEMBL2111408
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heart phosphodiesterase IC50 = 69000.0 nM 4.16 Inhibition of cAMP phosphodiesterase in bovine heart 6265639

Literature References

PubMed DOI Target Context # Activities
6265639 10.1021/jm00138a027 Heart phosphodiesterase 2

Data from ChEMBL 36 via Core Engine