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Compound Detail

CHEMBL385175

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CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385175
Phase Preclinical
Structure Type MOL
InChI Key POAHYXZXLSZBDG-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

727.8
MW (Da)
8.16
ALogP
7
HBA
2
HBD
88.4
PSA (Ų)
0.14
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 C42H35F2N5O3S
MW 727.84
Aromatic Rings 7
Heavy Atoms 53
NP-Likeness -1.52

Activity Summary

IC50 14 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.7 6.3993 20.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 20.0 nM 7.7 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 30.0 nM 7.52 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 70.0 nM 7.16 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 70.0 nM 7.16 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 190.0 nM 6.72 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 390.0 nM 6.41 Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 500.0 nM 6.3 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 600.0 nM 6.22 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 900.0 nM 6.05 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1100.0 nM 5.96 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1200.0 nM 5.92 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1400.0 nM 5.85 Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 4000.0 nM 5.4 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 6000.0 nM 5.22 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

Data from ChEMBL 36 via Core Engine