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Compound Detail

CHEMBL332138

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

Basic Information

ChEMBL ID CHEMBL332138
Phase Preclinical
Structure Type MOL
InChI Key FOXVBEONEKPPOA-UHFFFAOYSA-N
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

594.7
MW (Da)
6.42
ALogP
7
HBA
1
HBD
73.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H28F2N4O2S
MW 594.69
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -1.30

Activity Summary

IC50 11 meas. best 6.68
Ki 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 7.44 7.44 36.0 1
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 6.68 6.1545 210.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 36.0 nM 7.44 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor IC50 = 210.0 nM 6.68 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 370.0 nM 6.43 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 390.0 nM 6.41 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 390.0 nM 6.41 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 500.0 nM 6.3 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 530.0 nM 6.28 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 710.0 nM 6.15 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 950.0 nM 6.02 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1500.0 nM 5.82 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1600.0 nM 5.8 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 4000.0 nM 5.4 Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cell... 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