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Compound Detail

CHEMBL3717103

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COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717103
Phase Preclinical
Structure Type MOL
InChI Key WKMAMLDILPQFKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
5.81
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F3N2O3S
MW 446.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.53

Activity Summary

EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Relaxin receptor 1
CHEMBL1293316
 EC50 6.28 6.28 523.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Relaxin receptor 1 EC50 = 523.1 nM 6.28 Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation o... -

Data from ChEMBL 36 via Core Engine