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Compound Detail

CHEMBL3716581

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COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716581
Phase Preclinical
Structure Type MOL
InChI Key FWABSMRBOKADMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
5.23
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.55
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 C23H19F3N2O4
MW 444.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Relaxin receptor 1
CHEMBL1293316
 EC50 5.13 5.13 7470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Relaxin receptor 1 EC50 = 7470.0 nM 5.13 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