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Compound Detail

CHEMBL462150

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COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462150
Phase Preclinical
Structure Type MOL
InChI Key SEAXCOHUTXPNQE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.49
ALogP
6
HBA
2
HBD
111.4
PSA (Ų)
0.71
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 C18H17N3O4S
MW 371.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.66

Activity Summary

IC50 3 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 IC50 9.9 9.9 0.1 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.4 8.4 4.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
F 10.0 % Rattus norvegicus
F - % Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
Vd 0.8 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 0.1259 nM 9.9 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 19656678
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3.981 nM 8.4 Inhibition of human recombinant PDE4B by scintillation proximity assay 19195882
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3.981 nM 8.4 Inhibition of human recombinant PDE4B by scintillation proximity assay 19656678

Literature References

PubMed DOI Target Context # Activities
19656678 10.1016/j.bmcl.2009.04.012 Unchecked 6
19656678 10.1016/j.bmcl.2009.04.012 Rattus norvegicus 4
19195882 10.1016/j.bmcl.2009.01.045 Rattus norvegicus 3
19195882 10.1016/j.bmcl.2009.01.045 3',5'-cyclic-AMP phosphodiesterase 4B 1
19195882 10.1016/j.bmcl.2009.01.045 No relevant target 1
19656678 10.1016/j.bmcl.2009.04.012 3',5'-cyclic-AMP phosphodiesterase 4B 1
19656678 10.1016/j.bmcl.2009.04.012 Blood 1
19656678 10.1016/j.bmcl.2009.04.012 No relevant target 1

Data from ChEMBL 36 via Core Engine