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Compound Detail

CHEMBL3947001

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

Basic Information

ChEMBL ID CHEMBL3947001
Phase Preclinical
Structure Type MOL
InChI Key MHFAQSOESHOPMP-YDNXMHBPSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.97
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO4S
MW 443.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

EC50 10 meas. best 9.22
Ki 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 9.22 8.76 0.6 4
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 8.15 8.15 7.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 8.1 8.1 8.0 2
Prostaglandin D2 receptor
CHEMBL4427
 EC50 7.43 7.43 37.0 2
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 EC50 5.16 5.16 6952.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 0.6 nM 9.22 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 0.6 nM 9.22 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype EC50 = 5.0 nM 8.3 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 5.0 nM 8.3 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin E2 receptor EP3 subtype EC50 = 7.0 nM 8.15 Agonist activity at recombinant human EP3A receptor expressed in HEK293-EBNA cel... -
Prostaglandin E2 receptor EP3 subtype EC50 = 7.0 nM 8.15 Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... -
Prostaglandin E2 receptor EP2 subtype Ki = 8.0 nM 8.1 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 8.0 nM 8.1 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin D2 receptor EC50 = 37.0 nM 7.43 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 37.0 nM 7.43 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -
Prostaglandin E2 receptor EP1 subtype EC50 = 6952.0 nM 5.16 Agonist activity at recombinant human EP1 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP1 subtype EC50 = 6952.0 nM 5.16 Agonist activity at human recombinant EP1 receptor expressed in HEK293 cells ass... -

Data from ChEMBL 36 via Core Engine