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Compound Detail

CHEMBL199015

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[O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199015
Phase Preclinical
Structure Type MOL
InChI Key YDLQPURWTSDWCC-HNNXBMFYSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

570.5
MW (Da)
5.61
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F8N2O4S
MW 570.46
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.60

Activity Summary

IC50 13 meas. best 10.05
Ki 2 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 10.05 9.175 0.1 2
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 9.4 9.3667 0.4 3
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.4 9.4 0.4 2
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 9.4 9.4 0.4 2
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 Ki 9.37 9.37 0.4 1
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 9.0 9.0 1.0 2
Unchecked
CHEMBL612545
 IC50 7.05 7.05 90.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.21 4.21 61400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 0.09 nM 10.05 Inhibition of LPS-induced TNFalpha production in human whole blood 16168647
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.4 nM 9.4 Inhibitory activity against PDE4A 16168647
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.4 nM 9.4 Inhibitory activity against PDE4B 16168647
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 0.4 nM 9.4 Inhibitory activity against PDE4D 16168647
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.4 nM 9.4 Inhibition of PDE4A 16539372
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.4 nM 9.4 Inhibition of PDE4B 16539372
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 0.4 nM 9.4 Inhibition of PDE4D 16539372
3',5'-cyclic-AMP phosphodiesterase 4A Ki = 0.43 nM 9.37 Inhibition of PDE4A with respect to increase in cAMP concentration 16539372
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.5 nM 9.3 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 1.0 nM 9.0 Inhibitory activity against PDE4C 16168647
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 1.0 nM 9.0 Inhibition of PDE4C 16539372
Phosphodiesterase 4 IC50 = 5.0 nM 8.3 Inhibition of LPS-induced TNFalpha production in squirrel monkey whole blood 16168647
Unchecked IC50 = 90.0 nM 7.05 In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... 12773045
Unchecked IC50 = 90.0 nM 7.05 In vitro inhibitory activity was determined against human whole blood 12773045
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 61400.0 nM 4.21 In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit... 12773045

Literature References

PubMed DOI Target Context # Activities
12773045 10.1021/jm0204542 Unchecked 3
16168647 10.1016/j.bmcl.2005.08.036 Phosphodiesterase 4 3
12773045 10.1021/jm0204542 Canis familiaris 2
16539372 10.1021/jm051273d 3',5'-cyclic-AMP phosphodiesterase 4A 2
16168647 10.1016/j.bmcl.2005.08.036 Ovis aries 2
16539372 10.1021/jm051273d 3',5'-cyclic-AMP phosphodiesterase 4D 1
12773045 10.1021/jm0204542 3',5'-cyclic-AMP phosphodiesterase 4A 1
16539372 10.1021/jm051273d 3',5'-cyclic-AMP phosphodiesterase 4C 1
16539372 10.1021/jm051273d 3',5'-cyclic-AMP phosphodiesterase 4B 1
16168647 10.1016/j.bmcl.2005.08.036 Squirrel monkey 1
16168647 10.1016/j.bmcl.2005.08.036 Cavia porcellus 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4D 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4C 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4B 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4A 1
12773045 10.1021/jm0204542 Rattus norvegicus 1
12773045 10.1021/jm0204542 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine