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Compound Detail

CHEMBL3918349

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

Basic Information

ChEMBL ID CHEMBL3918349
Phase Preclinical
Structure Type MOL
InChI Key CQNLDPUJXLNMDP-LDCVWXEPSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
3.60
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO5S
MW 389.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

EC50 6 meas. best 6.51
Ki 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 6.51 6.125 312.0 4
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 5.24 5.24 5731.0 2
Prostaglandin D2 receptor
CHEMBL4427
 EC50 5.12 5.12 7560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 312.0 nM 6.51 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 312.0 nM 6.51 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1812.0 nM 5.74 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1812.0 nM 5.74 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin E2 receptor EP2 subtype Ki = 5731.0 nM 5.24 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 5731.0 nM 5.24 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin D2 receptor EC50 = 7560.0 nM 5.12 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 7560.0 nM 5.12 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -

Data from ChEMBL 36 via Core Engine