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Compound Detail

CHEMBL467114

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O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467114
Phase Preclinical
Structure Type MOL
InChI Key ROPHIKMBWGQPQO-UHFFFAOYSA-M
Parent Compound CHEMBL1207972
Active Moiety CHEMBL1207972
8
Targets
10
Activities
3
Assay Types
23
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
5.40
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2FNNaO3
MW 428.22
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 7.9
Ki 2 meas. best 8.1
Kd 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Kd 8.1 8.1 7.9 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 8.1 8.1 7.9 1
Thromboxane A2 receptor
CHEMBL2069
 Ki 8.0 8.0 10.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 7.9 7.9 12.6 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.9 5.9 1258.9 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 5.9 5.9 1258.9 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 IC50 5.8 5.8 1584.9 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.1 5.1 8000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.7 4.7 20000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.07 4.07 85000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 41.0 mL.min-1.kg-1 Macaca fascicularis
CL 0.5 mL.min-1.g-1 Mus musculus
CL 0.7 mL.min-1.g-1 Rattus norvegicus
CL 2.1 ml/min Rattus norvegicus
CL 1.0 mL.min-1.g-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Canis lupus familiaris
CL 1.0 mL.min-1.g-1 Canis lupus familiaris
CL 0.5 mL.min-1.g-1 Macaca fascicularis
CL 4.8 mL.min-1.g-1 Macaca fascicularis
CL 2.7 mL.min-1.g-1 Macaca fascicularis
CL 1.0 mL.min-1.g-1 Macaca fascicularis
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 3.7 mL.min-1.g-1 Homo sapiens
CL 0.7 mL.min-1.g-1 Homo sapiens
CL 1.0 mL.min-1.g-1 Homo sapiens
F 94.0 % Rattus norvegicus
F 39.0 % Canis lupus familiaris
F 7.0 % Macaca fascicularis
T1/2 2.3 hr Rattus norvegicus
T1/2 1.1 hr Canis lupus familiaris
T1/2 0.6 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Kd = 7.943 nM 8.1 Antagonist activity at human recombinant EP1 receptor expressed in CHO cells ass... 19332369
Prostaglandin E2 receptor EP1 subtype Ki = 7.943 nM 8.1 Antagonist activity at human recombinant EP1 receptor expressed in CHO cells ass... 19332369
Thromboxane A2 receptor Ki = 10.0 nM 8.0 Inhibition of TP receptor 19332369
Prostaglandin E2 receptor EP1 subtype IC50 = 12.59 nM 7.9 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells 19332369
Prostaglandin E2 receptor EP3 subtype IC50 = 1258.93 nM 5.9 Inhibition of EP3 receptor by FLIPR assay 19332369
Prostaglandin G/H synthase 1 IC50 = 1258.93 nM 5.9 Inhibition of COX1 19332369
Prostaglandin E2 receptor EP2 subtype IC50 = 1584.89 nM 5.8 Inhibition of EP2 receptor 19332369
Cytochrome P450 2C9 IC50 = 8000.0 nM 5.1 Inhibition of human CYP2C9 19332369
Cytochrome P450 1A2 IC50 = 20000.0 nM 4.7 Inhibition of human CYP1A2 19332369
Cytochrome P450 2C19 IC50 = 85000.0 nM 4.07 Inhibition of human CYP2C19 19332369

Literature References

PubMed DOI Target Context # Activities
19332369 10.1016/j.bmcl.2009.02.112 ADMET 22
19332369 10.1016/j.bmcl.2009.02.112 Blood 8
19332369 10.1016/j.bmcl.2009.02.112 Rattus norvegicus 7
19332369 10.1016/j.bmcl.2009.02.112 Brain 6
19332369 10.1016/j.bmcl.2009.02.112 Canis familiaris 4
19332369 10.1016/j.bmcl.2009.02.112 Cynomolgus monkey 4
19332369 10.1016/j.bmcl.2009.02.112 No relevant target 4
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP1 subtype 3
19332369 10.1016/j.bmcl.2009.02.112 Hepatocyte 3
19332369 10.1016/j.bmcl.2009.02.112 Voltage-gated inwardly rectifying potassium channel KCNH2 2
19332369 10.1016/j.bmcl.2009.02.112 Liver microsomes 2
19332369 10.1016/j.bmcl.2009.02.112 Cytochrome P450 1A2 1
19332369 10.1016/j.bmcl.2009.02.112 Cytochrome P450 2C19 1
19332369 10.1016/j.bmcl.2009.02.112 Cytochrome P450 2C9 1
19332369 10.1016/j.bmcl.2009.02.112 Cytochrome P450 2D6 1
19332369 10.1016/j.bmcl.2009.02.112 Cytochrome P450 3A4 1
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP2 subtype 1
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP3 subtype 1
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin F2-alpha receptor 1
19332369 10.1016/j.bmcl.2009.02.112 Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine