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Compound Detail

CHEMBL485629

MK-0873
🧪 Phase II
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🧪 Phase II
O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485629
Name MK-0873
Phase Phase II
Structure Type MOL
InChI Key JJWKQXNHYDJXKF-UHFFFAOYSA-N

Known Names

Mk-0873 MK0873
9
Targets
12
Activities
1
Assay Types
7
PK Parameters
20
Publications
2
Known Names
4
Indications
1
Mechanisms

Molecular Properties

422.4
MW (Da)
2.31
ALogP
5
HBA
1
HBD
90.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C25H18N4O3
MW 422.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.32

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Phosphodiesterase 4 inhibitor INHIBITOR Phosphodiesterase 4 ✓ ✓

Indications

Arthritis, Rheumatoid Lung Diseases Pulmonary Disease, Chronic Obstructive Psoriasis

Activity Summary

IC50 12 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.29 7.505 5.1 2
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 8.29 8.23 5.1 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.29 8.29 5.1 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.29 8.29 5.1 1
Blood
CHEMBL613397
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.19 7.19 64.0 1
Blood
CHEMBL613416
 IC50 6.75 6.75 180.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.4 4.395 40000.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.18 4.18 65700.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 5100.0 nM Saimiri sciureus
F 98.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 38.0 % Saimiri sciureus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 5.0 hr Saimiri sciureus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 5.1 nM 8.29 Inhibition of PDE4A 20933411
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 5.1 nM 8.29 Inhibition of PDE4B 20933411
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 5.1 nM 8.29 Inhibition of PDE4D 20933411
Phosphodiesterase 4 IC50 = 5.1 nM 8.29 Inhibition of PDE4 (unknown origin) -
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 6.7 nM 8.17 Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells 18835163
Blood IC50 = 23.0 nM 7.64 Inhibition of LPS-induced TNFalpha production in Squirrel monkey whole blood 18835163
Unchecked IC50 = 64.0 nM 7.19 Inhibition of PDE4 activity in rat whole blood assessed as inhibition of LPS-ind... 20933411
Blood IC50 = 180.0 nM 6.75 Inhibition of LPS-induced TNFalpha production in human whole blood 18835163
Phosphodiesterase 4 IC50 = 190.0 nM 6.72 Inhibition of PDE4 activity in human whole blood assessed as inhibition of LPS-i... 20933411
Cytochrome P450 2C9 IC50 = 40000.0 nM 4.4 Competitive inhibition of CYP2C9 20933411
Cytochrome P450 2C9 IC50 = 41000.0 nM 4.39 Inhibition of CYP2C9 18835163
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 65700.0 nM 4.18 Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells 18835163

Literature References

PubMed DOI Target Context # Activities
20933411 10.1016/j.bmcl.2010.09.087 Nucleic Acid 3
18835163 10.1016/j.bmcl.2008.09.009 Squirrel monkey 3
18835163 10.1016/j.bmcl.2008.09.009 Blood 2
18835163 10.1016/j.bmcl.2008.09.009 Rattus norvegicus 2
18835163 10.1016/j.bmcl.2008.09.009 Canis familiaris 2
20933411 10.1016/j.bmcl.2010.09.087 Brain 2
20933411 10.1016/j.bmcl.2010.09.087 Plasma 2
20933411 10.1016/j.bmcl.2010.09.087 Rattus norvegicus 2
20933411 10.1016/j.bmcl.2010.09.087 Unchecked 2
- 10.1039/C5MD00419E Phosphodiesterase 4 1
18835163 10.1016/j.bmcl.2008.09.009 3',5'-cyclic-AMP phosphodiesterase 4A 1
20933411 10.1016/j.bmcl.2010.09.087 Cytochrome P450 2C9 1
20933411 10.1016/j.bmcl.2010.09.087 Phosphodiesterase 4 1
20933411 10.1016/j.bmcl.2010.09.087 3',5'-cyclic-AMP phosphodiesterase 4D 1
20933411 10.1016/j.bmcl.2010.09.087 3',5'-cyclic-AMP phosphodiesterase 4B 1
20933411 10.1016/j.bmcl.2010.09.087 3',5'-cyclic-AMP phosphodiesterase 4A 1
18835163 10.1016/j.bmcl.2008.09.009 Unchecked 1
18835163 10.1016/j.bmcl.2008.09.009 Ovis aries 1
18835163 10.1016/j.bmcl.2008.09.009 Cavia porcellus 1
18835163 10.1016/j.bmcl.2008.09.009 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine