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Compound Detail

CHEMBL378376

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O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378376
Phase Preclinical
Structure Type MOL
InChI Key JYZXGURJKNAFPT-ZWKOTPCHSA-N
3
Targets
8
Activities
3
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.77
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F3NO4S
MW 469.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.60

Activity Summary

IC50 5 meas. best 8.7
EC50 2 meas. best 9.3
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 9.3 9.3 0.5 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 IC50 8.7 8.7 2.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 8.7 8.7 2.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 IC50 8.22 8.22 6.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 6.32 6.32 483.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
F 1.0 % Rattus norvegicus
T1/2 0.87 hr Rattus norvegicus
T1/2 0.2 hr Rattus norvegicus
T1/2 0.3 hr Rattus norvegicus
T1/2 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype EC50 = 0.5 nM 9.3 Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation 16442794
Prostaglandin E2 receptor EP4 subtype EC50 = 0.5 nM 9.3 Agonist activity at rat EP4 receptor expressed in HEK293 cells assessed as cAMP ... 20218623
Prostaglandin E2 receptor EP4 subtype IC50 = 2.0 nM 8.7 Agonist activity at human EP4 receptor expressed in CHO cells co-transfected wit... 34536672
Prostaglandin E2 receptor EP4 subtype Ki = 2.0 nM 8.7 Displacement of [3H]-PGE2 from human EP4 receptor transfected with HEK293 cells ... 34536672
Prostaglandin E2 receptor EP4 subtype IC50 = 6.0 nM 8.22 Binding affinity to rat EP4 receptor expressed in HEK293 cells 16442794
Prostaglandin E2 receptor EP4 subtype IC50 = 6.0 nM 8.22 Binding affinity to rat EP4 receptor 20218623
Prostaglandin E2 receptor EP2 subtype IC50 = 483.0 nM 6.32 Binding affinity to rat EP2 receptor expressed in HEK293 cells 16442794
Prostaglandin E2 receptor EP2 subtype IC50 = 483.0 nM 6.32 Binding affinity to rat EP2 receptor 20218623

Literature References

PubMed DOI Target Context # Activities
16442794 10.1016/j.bmcl.2006.01.018 Rattus norvegicus 16
20218623 10.1021/jm9018756 Rattus norvegicus 4
16442794 10.1016/j.bmcl.2006.01.018 Prostaglandin E2 receptor EP4 subtype 3
20218623 10.1021/jm9018756 Prostaglandin E2 receptor EP4 subtype 3
34536672 10.1016/j.ejmech.2021.113842 Prostaglandin E2 receptor EP4 subtype 2
16442794 10.1016/j.bmcl.2006.01.018 Prostaglandin E2 receptor EP2 subtype 1
20218623 10.1021/jm9018756 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine