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Compound Detail

CHEMBL280212

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CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)c3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280212
Phase Preclinical
Structure Type MOL
InChI Key BUQOFLIIFITOQJ-UHFFFAOYSA-N
1
Targets
15
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

698.8
MW (Da)
8.09
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H32F2N4O3S
MW 698.80
Aromatic Rings 7
Heavy Atoms 51
NP-Likeness -1.43

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.0 7.212 1.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 1.0 nM 9.0 Antagonist concentration required to inhibit specific binding of [125I]leuprorel... 12502365
Gonadotropin-releasing hormone receptor IC50 = 6.0 nM 8.22 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 13.0 nM 7.89 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 15.0 nM 7.82 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 20.0 nM 7.7 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 22.0 nM 7.66 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 26.0 nM 7.58 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 31.0 nM 7.51 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 100.0 nM 7.0 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 220.0 nM 6.66 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 380.0 nM 6.42 Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 400.0 nM 6.4 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 400.0 nM 6.4 Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 800.0 nM 6.1 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1500.0 nM 5.82 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cel... 17034124

Literature References

PubMed DOI Target Context # Activities
17034124 10.1021/jm060580w Gonadotropin-releasing hormone receptor 27
12502365 10.1021/jm020180i Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine