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Compound Detail

CHEMBL61191

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CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61191
Phase Preclinical
Structure Type MOL
InChI Key ZYHYJLXHCQUEQV-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
5.55
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24F4N2O4
MW 528.50
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.73

Activity Summary

IC50 11 meas. best 9.22
Ki 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 9.22 8.584 0.6 5
Homo sapiens
CHEMBL372
 IC50 6.96 6.42 110.0 4
Unchecked
CHEMBL612545
 IC50 6.8 6.365 160.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.93 5.93 1180.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2200.0 nM Cercopithecidae
F 57.0 % Rattus norvegicus
F 73.0 % Saimiri sciureus
T1/2 1.5 hr Rattus norvegicus
T1/2 2.2 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.6 nM 9.22 In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) 12749899
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 1.0 nM 9.0 In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) 12749899
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 2.0 nM 8.7 In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) 12749899
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 2.1 nM 8.68 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 48.0 nM 7.32 In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) 12749899
Homo sapiens IC50 = 110.0 nM 6.96 Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) 12749899
Unchecked IC50 = 160.0 nM 6.8 In vitro inhibitory activity was determined against human whole blood 12773045
Homo sapiens IC50 = 160.0 nM 6.8 Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) 12749899
Homo sapiens IC50 = 350.0 nM 6.46 Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) 12749899
Unchecked IC50 = 1180.0 nM 5.93 In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... 12773045
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1180.0 nM 5.93 In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit... 12773045
Homo sapiens IC50 = 3500.0 nM 5.46 Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) 12749899

Literature References

PubMed DOI Target Context # Activities
12749899 10.1016/s0960-894x(03)00314-7 3',5'-cyclic-AMP phosphodiesterase 4A 4
12749899 10.1016/s0960-894x(03)00314-7 Homo sapiens 4
12773045 10.1021/jm0204542 Unchecked 3
12749899 10.1016/s0960-894x(03)00314-7 ADMET 3
12773045 10.1021/jm0204542 Canis familiaris 2
12749899 10.1016/s0960-894x(03)00314-7 Cavia porcellus 2
12749899 10.1016/s0960-894x(03)00314-7 Rattus norvegicus 2
12749899 10.1016/s0960-894x(03)00314-7 Ovis aries 2
12773045 10.1021/jm0204542 3',5'-cyclic-AMP phosphodiesterase 4A 1
12773045 10.1021/jm0204542 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine