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Compound Detail

CHEMBL561132

MK-7246
Phase I
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Phase I
CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561132
Name MK-7246
Phase Phase I
Structure Type MOL
InChI Key JTCAGRAKUAAYDY-OAHLLOKOSA-N

Known Names

MK-7246 MK7246
11
Targets
49
Activities
2
Assay Types
20
PK Parameters
20
Publications
2
Known Names
1
Mechanisms

Molecular Properties

416.5
MW (Da)
3.04
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C21H21FN2O4S
MW 416.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
G protein-coupled receptor 44 antagonist ANTAGONIST Prostaglandin D2 receptor 2 ✓ ✓

Activity Summary

IC50 25 meas. best 8.66
Ki 24 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.66 8.49 2.2 13
Blood
CHEMBL613416
 IC50 8.66 8.405 2.2 2
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 8.6 8.6 2.5 5
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.55 6.492 283.0 5
Prostaglandin D2 receptor
CHEMBL4427
 Ki 6.43 6.43 373.0 2
Prostaglandin D2 receptor
CHEMBL4427
 IC50 6.0 6.0 1000.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.95 5.95 1115.0 1
Unchecked
CHEMBL612545
 Ki 5.95 5.95 1115.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.43 5.42 3746.0 3
Thromboxane A2 receptor
CHEMBL2069
 Ki 5.42 5.42 3804.0 4
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.3 5.1025 5000.0 4
Cytochrome P450 3A4
CHEMBL340
 IC50 5.16 4.6425 7000.0 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.06 5.06 8692.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.9 mL.min-1.kg-1 Rattus norvegicus
CL 2.2 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Canis lupus familiaris
CL 4.8 mL.min-1.kg-1 Macaca fascicularis
CL 6.9 mL.min-1.kg-1 Macaca fascicularis
CL 3.9 mL.min-1.kg-1 Rattus norvegicus
F 138.0 % Rattus norvegicus
F 107.0 % Rattus norvegicus
F 5.6 % Canis lupus familiaris
F 10.0 % Macaca fascicularis
F 57.0 % Macaca mulatta
F 138.0 % Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
T1/2 8.4 hr Canis lupus familiaris
T1/2 11.0 hr Macaca fascicularis
T1/2 8.1 hr Macaca fascicularis
T1/2 4.1 hr Rattus norvegicus
Vd 1.15 L.kg-1 Rattus norvegicus
Vd 1.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 2.2 nM 8.66 Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio... 21106375
Blood IC50 = 2.2 nM 8.66 Inhibition of PGD2-induced eosinophil shape change in human whole blood 21515053
Prostaglandin D2 receptor 2 IC50 = 2.2 nM 8.66 Inhibition of CRTH2 in human whole blood 22224640
Prostaglandin D2 receptor 2 IC50 = 2.2 nM 8.66 Functional Assay: Eosinophil Shape Change (whole blood) -
Prostaglandin D2 receptor 2 IC50 = 2.2 nM 8.66 Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular ... 21185722
Prostaglandin D2 receptor 2 IC50 = 2.3 nM 8.64 Functional Assay: Eosinophil CD11b (whole blood) -
Prostaglandin D2 receptor 2 Ki = 2.5 nM 8.6 Affinity Biochemical interaction (Prostanoid receptor binding assay) EUB0000297b... -
Prostaglandin D2 receptor 2 Ki = 2.5 nM 8.6 Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... 21106375
Prostaglandin D2 receptor 2 Ki = 2.5 nM 8.6 Prostanoid receptor binding assay (PTGDR2) -
Prostaglandin D2 receptor 2 Ki = 2.5 nM 8.6 Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radio... 21515053
Prostaglandin D2 receptor 2 Ki = 2.5 nM 8.6 Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet... 21185722
Prostaglandin D2 receptor 2 IC50 = 2.7 nM 8.57 Displacement of [3H]PGD2 from human CRTH2 expressed in HEK293 cells after 60 min... 22224640
Prostaglandin D2 receptor 2 IC50 = 3.0 nM 8.52 Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibit... 21185722
Prostaglandin D2 receptor 2 IC50 = 3.0 nM 8.52 cAMP Functional Assay -
Prostaglandin D2 receptor 2 IC50 = 3.0 nM 8.52 Affinity On-target Cellular interaction (cAMP functional assay in HEK-hCRTH2 cel... -
Prostaglandin D2 receptor 2 IC50 = 3.0 nM 8.52 Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells asses... 21515053
Prostaglandin D2 receptor 2 IC50 = 3.0 nM 8.52 Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell... 21106375
Prostaglandin D2 receptor 2 IC50 = 6.0 nM 8.22 Displacement of [3H]PGD2 from human prostaglandin D2 receptor 19608418
Blood IC50 = 7.0 nM 8.15 Inhibition of eosinophil degranulation in human whole blood assessed as change i... 19608418
Prostaglandin D2 receptor 2 IC50 = 20.0 nM 7.7 Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of hum... 19608418

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507290 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507290 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507290 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507290 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507290 Unchecked 10
- 10.6019/CHEMBL4507290 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 8
21106375 10.1016/j.bmcl.2010.11.015 Cynomolgus monkey 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
21106375 10.1016/j.bmcl.2010.11.015 ADMET 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507290 Sodium-dependent dopamine transporter 5
21515053 10.1016/j.bmcl.2011.03.085 Rattus norvegicus 4
- 10.6019/CHEMBL4507290 Prostaglandin D2 receptor 2 4
21185722 10.1016/j.bmcl.2010.11.084 Rattus norvegicus 4
21106375 10.1016/j.bmcl.2010.11.015 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine