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Compound Detail

CHEMBL387006

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CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387006
Phase Preclinical
Structure Type MOL
InChI Key VLDSOJXTMRDIAY-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

662.8
MW (Da)
6.21
ALogP
9
HBA
2
HBD
83.7
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 C37H32F2N6O2S
MW 662.77
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -1.30

Activity Summary

IC50 12 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 6.62 5.8492 240.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 240.0 nM 6.62 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 350.0 nM 6.46 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 480.0 nM 6.32 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 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 = 1020.0 nM 5.99 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1400.0 nM 5.85 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 1800.0 nM 5.75 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2100.0 nM 5.68 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 3300.0 nM 5.48 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 4400.0 nM 5.36 Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 5000.0 nM 5.3 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 5200.0 nM 5.28 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q 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