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Compound Detail

CHEMBL3891401

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CC(C)(C)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891401
Phase Preclinical
Structure Type MOL
InChI Key BADIOVUTPYVHGM-MRXNPFEDSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.99
ALogP
4
HBA
1
HBD
80.0
PSA (Ų)
0.83
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 C21H25NO5
MW 371.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

EC50 7 meas. best 7.55
Ki 3 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 7.55 6.908 28.0 5
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 6.72 5.84 189.0 3
Prostaglandin D2 receptor
CHEMBL4427
 EC50 5.72 5.72 1921.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 28.0 nM 7.55 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 28.0 nM 7.55 Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... -
Prostaglandin E2 receptor EP2 subtype EC50 = 189.0 nM 6.72 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP2 subtype Ki = 189.0 nM 6.72 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells at p... -
Prostaglandin E2 receptor EP2 subtype EC50 = 442.0 nM 6.36 Agonist activity at recombinant human EP2 receptor expressed in HEK293-EBNA cell... -
Prostaglandin E2 receptor EP2 subtype EC50 = 442.0 nM 6.36 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin D2 receptor EC50 = 1921.0 nM 5.72 Agonist activity at recombinant human DP receptor expressed in HEK293-EBNA cells... -
Prostaglandin D2 receptor EC50 = 1921.0 nM 5.72 Agonist activity at human recombinant DP receptor expressed in HEK293 cells asse... -
Prostaglandin E2 receptor EP2 subtype Ki = 4000.0 nM 5.4 Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells afte... -
Prostaglandin E2 receptor EP2 subtype Ki = 4000.0 nM 5.4 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -

Data from ChEMBL 36 via Core Engine