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Compound Detail

CHEMBL1782308

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CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782308
Phase Preclinical
Structure Type MOL
InChI Key CXBHAEGCPVKQMW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F2N3O2S
MW 389.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 7.82 7.82 15.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21900.0 ng.hr.mL-1 Mus musculus
AUC 340900.0 ng.hr.mL-1 Mustela putorius furo
Cmax 27989.63 nM Mus musculus
Cmax 38004.26 nM Mustela putorius furo
F 73.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 15.0 nM 7.82 Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substra... 19447034
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 3100.0 nM 5.51 Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substra... 19447034

Literature References

PubMed DOI Target Context # Activities
19447034 10.1016/j.bmcl.2009.04.121 Mus musculus 3
19447034 10.1016/j.bmcl.2009.04.121 Mustela putorius furo 2
19447034 10.1016/j.bmcl.2009.04.121 3',5'-cyclic-AMP phosphodiesterase 4B 1
19447034 10.1016/j.bmcl.2009.04.121 3',5'-cyclic-AMP phosphodiesterase 4D 1
19447034 10.1016/j.bmcl.2009.04.121 Unchecked 1
19447034 10.1016/j.bmcl.2009.04.121 Cytochrome P450 1A2 1
19447034 10.1016/j.bmcl.2009.04.121 Cytochrome P450 3A4 1
19447034 10.1016/j.bmcl.2009.04.121 Cytochrome P450 2C9 1
19447034 10.1016/j.bmcl.2009.04.121 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine