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Compound Detail

CHEMBL4593521

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COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593521
Phase Preclinical
Structure Type MOL
InChI Key VUOPVHLJDJPKLD-NDEPHWFRSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

715.7
MW (Da)
5.19
ALogP
9
HBA
2
HBD
109.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38F5N5O5
MW 715.72
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.89

Activity Summary

IC50 8 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.24 8.8425 0.6 4
Gonadotropin-releasing hormone receptor
CHEMBL5647
 IC50 8.46 7.975 3.5 2
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 6.23 6.14 590.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.58 nM 9.24 Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 c... 27608177
Gonadotropin-releasing hormone receptor IC50 = 0.86 nM 9.07 Antagonist activity against human GnRH receptor expressed in human Chem1 cells a... 27608177
Gonadotropin-releasing hormone receptor IC50 = 1.63 nM 8.79 Antagonist activity against human GnRH receptor expressed in HEK293 cells co-tra... 27608177
Gonadotropin-releasing hormone receptor IC50 = 3.5 nM 8.46 Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 ... 27608177
Gonadotropin-releasing hormone receptor IC50 = 5.4 nM 8.27 Antagonist activity against human GnRH receptor expressed in HEK293 cells co-tra... 27608177
Gonadotropin-releasing hormone receptor IC50 = 32.4 nM 7.49 Antagonist activity against monkey GnRH receptor expressed in HEK293 cells co-tr... 27608177
Gonadotropin-releasing hormone receptor IC50 = 590.1 nM 6.23 Antagonist activity against rat GnRH receptor expressed in HEK293 cells co-trans... 27608177
Gonadotropin-releasing hormone receptor IC50 = 896.0 nM 6.05 Displacement of [125I]D-Trp6-LHRH from rat GnRH receptor expressed in HEK293 cel... 27608177

Literature References

PubMed DOI Target Context # Activities
27608177 10.1021/acs.jmedchem.6b01071 Gonadotropin-releasing hormone receptor 9
27608177 10.1021/acs.jmedchem.6b01071 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine