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Compound Detail

CHEMBL332355

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CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332355
Phase Preclinical
Structure Type MOL
InChI Key WWFGVTCZQZISDD-UHFFFAOYSA-N
1
Targets
15
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
6.80
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H30F2N4O3S
MW 636.72
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.47

Activity Summary

IC50 14 meas. best 7.54
Ki 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 8.39 8.39 4.1 1
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.54 6.3514 29.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 4.1 nM 8.39 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor IC50 = 29.0 nM 7.54 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 31.0 nM 7.51 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 52.0 nM 7.28 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 160.0 nM 6.8 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 210.0 nM 6.68 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 230.0 nM 6.64 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 240.0 nM 6.62 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1100.0 nM 5.96 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1600.0 nM 5.8 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1700.0 nM 5.77 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2000.0 nM 5.7 Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2300.0 nM 5.64 Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2400.0 nM 5.62 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 4400.0 nM 5.36 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
14505682 10.1016/s0960-894x(03)00746-7 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine