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Compound Detail

CHEMBL30567

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c1ccc(CNc2nc(CN3CCCCC3)nc3ccsc23)cc1

Basic Information

ChEMBL ID CHEMBL30567
Phase Preclinical
Structure Type MOL
InChI Key IVDUBZJUIURKLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
4.29
ALogP
5
HBA
1
HBD
41.0
PSA (Ų)
0.75
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 C19H22N4S
MW 338.48
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.05

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 65000.0 nM 4.19 Inhibitory activity against (PDE IV) phosphodiesterase IV in guinea pig articula... 12668000

Literature References

PubMed DOI Target Context # Activities
12668000 10.1016/s0960-894x(03)00172-0 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine