Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL333518

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333518
Phase Preclinical
Structure Type MOL
InChI Key XPNXWVWCCJFVPE-UHFFFAOYSA-N
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

639.7
MW (Da)
6.19
ALogP
9
HBA
0
HBD
103.3
PSA (Ų)
0.13
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 C34H27F2N5O4S
MW 639.68
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.71

Activity Summary

IC50 13 meas. best 7.4
Ki 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 9.22 9.22 0.6 1
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.4 6.39 40.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 0.6 nM 9.22 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor IC50 = 40.0 nM 7.4 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 52.0 nM 7.28 Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in CO... 17034124
Gonadotropin-releasing hormone receptor IC50 = 58.0 nM 7.24 Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 110.0 nM 6.96 Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 200.0 nM 6.7 Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cell... 17034124
Gonadotropin-releasing hormone receptor IC50 = 240.0 nM 6.62 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 H306E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 450.0 nM 6.35 Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 900.0 nM 6.05 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2000.0 nM 5.7 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 2650.0 nM 5.58 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 ce... 17034124
Gonadotropin-releasing hormone receptor IC50 = 3600.0 nM 5.44 Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 4500.0 nM 5.35 Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L 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