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Compound Detail

CHEMBL3908484

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

Basic Information

ChEMBL ID CHEMBL3908484
Phase Preclinical
Structure Type MOL
InChI Key BKVIUNNZVOCFGC-MRXNPFEDSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
4.46
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4S
MW 387.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

EC50 9 meas. best 7.57
Ki 3 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 7.57 6.778 27.0 5
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 7.57 6.7233 27.0 3
Prostaglandin D2 receptor
CHEMBL4427
 EC50 5.63 5.63 2323.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 4.72 4.72 19234.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 27.0 nM 7.57 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP2 subtype Ki = 27.0 nM 7.57 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells at p... -
Prostaglandin E2 receptor EP2 subtype EC50 = 51.0 nM 7.29 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 51.0 nM 7.29 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype Ki = 501.0 nM 6.3 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 501.0 nM 6.3 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1343.0 nM 5.87 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 1343.0 nM 5.87 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin D2 receptor EC50 = 2323.0 nM 5.63 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 2323.0 nM 5.63 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -
Prostaglandin E2 receptor EP3 subtype EC50 = 19234.0 nM 4.72 Agonist activity at recombinant human EP3A receptor expressed in HEK293-EBNA cel... -
Prostaglandin E2 receptor EP3 subtype EC50 = 19234.0 nM 4.72 Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... -

Data from ChEMBL 36 via Core Engine