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Compound Detail

CHEMBL3892847

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CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892847
Phase Preclinical
Structure Type MOL
InChI Key NGKFLYGSJDSBQC-QSVWIEALSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.77
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO5S
MW 431.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.34

Activity Summary

EC50 8 meas. best 8.82
Ki 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 8.82 8.46 1.5 4
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 6.94 6.94 115.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 6.82 6.82 153.0 2
Prostaglandin D2 receptor
CHEMBL4427
 EC50 5.49 5.49 3233.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 1.5 nM 8.82 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1.5 nM 8.82 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype EC50 = 8.0 nM 8.1 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 8.0 nM 8.1 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin E2 receptor EP2 subtype Ki = 115.0 nM 6.94 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 115.0 nM 6.94 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP3 subtype EC50 = 153.0 nM 6.82 Agonist activity at recombinant human EP3A receptor expressed in HEK293-EBNA cel... -
Prostaglandin E2 receptor EP3 subtype EC50 = 153.0 nM 6.82 Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... -
Prostaglandin D2 receptor EC50 = 3233.0 nM 5.49 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 3233.0 nM 5.49 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -

Data from ChEMBL 36 via Core Engine