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Compound Detail

CHEMBL286224

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[O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286224
Phase Preclinical
Structure Type MOL
InChI Key VIOWRSXFEPSZFI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

573.4
MW (Da)
6.21
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.19
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 C24H17F10NO4
MW 573.38
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 8.38 7.8275 4.2 4
Homo sapiens
CHEMBL372
 IC50 6.16 6.16 700.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 3500.0 nM Rattus norvegicus
Cmax 14000.0 nM Mustela putorius furo
Cmax 14000.0 nM Mustela putorius furo
Cmax 14000.0 nM Mustela putorius furo
Cmax 16000.0 nM Mustela putorius furo
F 70.0 % Rattus norvegicus
T1/2 24.0 hr Rattus norvegicus
T1/2 24.0 hr Rattus norvegicus
T1/2 48.0 hr Cercopithecidae
T1/2 48.0 hr Rattus norvegicus
T1/2 48.0 hr Cercopithecidae
T1/2 48.0 hr Canis lupus familiaris
T1/2 48.0 hr Rattus norvegicus
T1/2 48.0 hr Saimiri sciureus
T1/2 48.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.2 nM 8.38 Inhibitory activity against human PDE4A expressed isoform using construct repres... 12639571
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.2 nM 8.38 Inhibitory concentration against human PDE4A isoform using a construct represent... 12031319
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.2 nM 8.38 Inhibition of human Phosphodiesterase 4A isoform using construct representing th... 12270195
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 670.0 nM 6.17 Inhibitory concentration of compound against LPS- induced TNF-alpha production i... 12031319
Homo sapiens IC50 = 700.0 nM 6.16 Inhibition of LPS-induced TNF-alpha production in human whole blood. 12639571
Homo sapiens IC50 = 700.0 nM 6.16 Inhibition of LPS-induced TNF-alpha formation in human whole blood. 12270195

Literature References

PubMed DOI Target Context # Activities
12639571 10.1016/s0960-894x(02)01030-2 Mustela putorius furo 5
12639571 10.1016/s0960-894x(02)01030-2 Rattus norvegicus 3
12270195 10.1016/s0960-894x(02)00615-7 Mustela putorius furo 3
18686943 10.1021/jm800582j Ovis aries 3
12031319 10.1016/s0960-894x(02)00190-7 Ovis aries 2
12270195 10.1016/s0960-894x(02)00615-7 Ovis aries 2
12270195 10.1016/s0960-894x(02)00615-7 Cavia porcellus 2
18686943 10.1021/jm800582j Cavia porcellus 2
18686943 10.1021/jm800582j Squirrel monkey 2
12031319 10.1016/s0960-894x(02)00190-7 3',5'-cyclic-AMP phosphodiesterase 4A 2
12639571 10.1016/s0960-894x(02)01030-2 Ovis aries 2
12031319 10.1016/s0960-894x(02)00190-7 Unchecked 1
12031319 10.1016/s0960-894x(02)00190-7 Rattus norvegicus 1
12031319 10.1016/s0960-894x(02)00190-7 Mustela putorius furo 1
12031319 10.1016/s0960-894x(02)00190-7 Cavia porcellus 1
12127525 10.1016/s0960-894x(02)00349-9 Rattus norvegicus 1
12270195 10.1016/s0960-894x(02)00615-7 3',5'-cyclic-AMP phosphodiesterase 4A 1
12270195 10.1016/s0960-894x(02)00615-7 Homo sapiens 1
12270195 10.1016/s0960-894x(02)00615-7 ADMET 1
18686943 10.1021/jm800582j Canis familiaris 1

Data from ChEMBL 36 via Core Engine