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Compound Detail

CHEMBL544440

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CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544440
Phase Preclinical
Structure Type MOL
InChI Key CJTZJGWSEMBJED-UHFFFAOYSA-N
Parent Compound CHEMBL71917
Active Moiety CHEMBL71917
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

657.8
MW (Da)
7.85
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38ClF2N3O4S
MW 694.24
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.22

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.7 9.33 0.2 4
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 8.4 7.6133 4.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Antagonist concentration required to inhibit specific binding of [125I]leuprorel... 12502365
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprore... 9784092
Gonadotropin-releasing hormone receptor IC50 = 0.6 nM 9.22 Inhibition of LHRH-stimulated arachidonic acid (AA) release from CHO cells expre... 12502365
Gonadotropin-releasing hormone receptor IC50 = 2.0 nM 8.7 Tested for antagonist concentration required to inhibit specific binding of [125... 12502365
Gonadotropin-releasing hormone receptor IC50 = 4.0 nM 8.4 The compound was tested for the concentration to inhibit 50% of [125 I]leuprorel... 9784092
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Tested for antagonist concentration required to inhibit specific binding of [125... 12502365
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 The compound was tested for the concentration to inhibit 50% of [125 I]leuprorel... 9784092

Literature References

PubMed DOI Target Context # Activities
12502365 10.1021/jm020180i Gonadotropin-releasing hormone receptor 5
9784092 10.1021/jm9803673 Gonadotropin-releasing hormone receptor 3

Data from ChEMBL 36 via Core Engine