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Compound Detail

CHEMBL3717178

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O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717178
Phase Preclinical
Structure Type MOL
InChI Key LAYCDJVGDJWSGO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
6.11
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F6N2O3
MW 468.35
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Relaxin receptor 1
CHEMBL1293316
 EC50 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Relaxin receptor 1 EC50 = 1180.0 nM 5.93 Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase i... 30006176

Literature References

PubMed DOI Target Context # Activities
30006176 10.1016/j.ejmech.2018.06.008 Relaxin receptor 1 2

Data from ChEMBL 36 via Core Engine