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Compound Detail

CHEMBL3971632

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CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971632
Phase Preclinical
Structure Type MOL
InChI Key WXWCSPFQIXPFLD-YMXDCFFPSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.58
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO4S
MW 429.58
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.25

Activity Summary

EC50 8 meas. best 9.82
Ki 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 9.82 9.31 0.1 4
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 7.92 7.92 12.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 7.82 7.82 15.0 2
Prostaglandin D2 receptor
CHEMBL4427
 EC50 6.53 6.53 296.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 0.15 nM 9.82 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 0.15 nM 9.82 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1.6 nM 8.8 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1.6 nM 8.8 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin E2 receptor EP3 subtype EC50 = 12.0 nM 7.92 Agonist activity at recombinant human EP3A receptor expressed in HEK293-EBNA cel... -
Prostaglandin E2 receptor EP3 subtype EC50 = 12.0 nM 7.92 Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... -
Prostaglandin E2 receptor EP2 subtype Ki = 15.0 nM 7.82 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 15.0 nM 7.82 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin D2 receptor EC50 = 296.0 nM 6.53 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 296.0 nM 6.53 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -

Data from ChEMBL 36 via Core Engine