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Compound Detail

CHEMBL417776

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CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417776
Phase Preclinical
Structure Type MOL
InChI Key OUUNDJJSMFCHDR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
4.52
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F4N2O4
MW 466.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 6 meas. best 7.46
Ki 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 7.46 7.0467 35.0 3
Unchecked
CHEMBL612545
 IC50 6.19 5.615 640.0 2
Homo sapiens
CHEMBL372
 IC50 6.05 6.05 890.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.64 4.615 22700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 35.0 nM 7.46 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 40.0 nM 7.4 In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) 12749899
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 520.0 nM 6.28 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
Unchecked IC50 = 640.0 nM 6.19 In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... 12773045
Homo sapiens IC50 = 890.0 nM 6.05 Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) 12749899
Unchecked IC50 = 9010.0 nM 5.04 In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... 12773045
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 22700.0 nM 4.64 In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit... 12773045
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 25400.0 nM 4.59 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 3',5'-cyclic-AMP phosphodiesterase 4A 2
12773045 10.1021/jm0204542 Unchecked 2
12773045 10.1021/jm0204542 Voltage-gated inwardly rectifying potassium channel KCNH2 2
12749899 10.1016/s0960-894x(03)00314-7 3',5'-cyclic-AMP phosphodiesterase 4A 1
12749899 10.1016/s0960-894x(03)00314-7 Homo sapiens 1

Data from ChEMBL 36 via Core Engine