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Compound Detail

CHEMBL2385573

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O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2SCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385573
Phase Preclinical
Structure Type MOL
InChI Key IUDNSMYYWXWADB-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.55
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.68
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 C21H19N3O2S
MW 377.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 7.54 7.11 29.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 7.05 90.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 29.0 nM 7.54 Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as sub... 23602400
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Antiinflammatory activity in Balb/c mouse splenocytes assessed as LPS-induced TN... 23602400
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 210.0 nM 6.68 Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated ... 24412069
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1300.0 nM 5.89 Inhibition of recombinant human PDE4D (78 to 508) 24412069
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1300.0 nM 5.89 Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated ... 24412069

Literature References

PubMed DOI Target Context # Activities
24412069 10.1016/j.bmcl.2013.12.076 Unchecked 2
24412069 10.1016/j.bmcl.2013.12.076 3',5'-cyclic-AMP phosphodiesterase 4D 2
23602400 10.1016/j.bmcl.2013.03.104 ADMET 1
23602400 10.1016/j.bmcl.2013.03.104 No relevant target 1
23602400 10.1016/j.bmcl.2013.03.104 NON-PROTEIN TARGET 1
23602400 10.1016/j.bmcl.2013.03.104 3',5'-cyclic-AMP phosphodiesterase 4B 1
24412069 10.1016/j.bmcl.2013.12.076 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine