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Compound Detail

CHEMBL377852

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Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377852
Phase Preclinical
Structure Type MOL
InChI Key CTWMOHWXXKFQHS-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
6.38
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.40
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 C25H20ClNO3
MW 417.89
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 8.1
Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 9.15 9.15 0.7 2
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 8.1 8.1 7.9 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.19 5.19 6500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.4 mL.min-1.g-1 Rattus norvegicus
CL 1.6 mL.min-1.g-1 Homo sapiens
CL 67.0 mL.min-1.kg-1 Rattus norvegicus
CL 67.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Ki = 0.7079 nM 9.15 Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... 16503138
Prostaglandin E2 receptor EP1 subtype Ki = 0.7079 nM 9.15 Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells 16697196
Prostaglandin E2 receptor EP1 subtype IC50 = 7.943 nM 8.1 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells 16503138
Prostaglandin E2 receptor EP1 subtype IC50 = 7.943 nM 8.1 Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells 16697196
Prostaglandin E2 receptor EP1 subtype IC50 = 7.943 nM 8.1 Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO ce... 17196385
Prostaglandin E2 receptor EP1 subtype IC50 = 7.943 nM 8.1 Displacement of [3H]PGE2 from EP1 receptor 18262416
Prostaglandin E2 receptor EP1 subtype IC50 = 7.943 nM 8.1 Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells 18462938
Cytochrome P450 2C9 IC50 = 6500.0 nM 5.19 Inhibition of CYP450 2C9 16503138

Literature References

PubMed DOI Target Context # Activities
16503138 10.1016/j.bmcl.2006.02.014 Rattus norvegicus 3
16697196 10.1016/j.bmcl.2006.04.073 Rattus norvegicus 3
16503138 10.1016/j.bmcl.2006.02.014 Prostaglandin E2 receptor EP1 subtype 2
16503138 10.1016/j.bmcl.2006.02.014 Liver microsomes 2
16697196 10.1016/j.bmcl.2006.04.073 Prostaglandin E2 receptor EP1 subtype 2
16503138 10.1016/j.bmcl.2006.02.014 Cytochrome P450 2C9 1
17196385 10.1016/j.bmcl.2006.12.021 Prostaglandin E2 receptor EP1 subtype 1
18262416 10.1016/j.bmcl.2008.01.071 Prostaglandin E2 receptor EP1 subtype 1
18262416 10.1016/j.bmcl.2008.01.071 No relevant target 1
18462938 10.1016/j.bmcl.2008.04.018 Prostaglandin E2 receptor EP1 subtype 1
18462938 10.1016/j.bmcl.2008.04.018 No relevant target 1

Data from ChEMBL 36 via Core Engine