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Compound Detail

CHEMBL3956272

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Cc1cc(OCc2ccc(C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2ccccn2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956272
Phase Preclinical
Structure Type MOL
InChI Key AEANKAMGBZVZMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
5.14
ALogP
5
HBA
1
HBD
96.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O5S
MW 482.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 IC50 8.14 8.14 7.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 7.3 nM 8.14 Inhibition Assay: The cells expressing mouse EP1 receptor were seeded at 104 cel... -

Data from ChEMBL 36 via Core Engine