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Compound Detail

CHEMBL71917

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CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71917
Phase Preclinical
Structure Type MOL
InChI Key RANJJVIMTOIWIN-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

657.8
MW (Da)
7.85
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.15
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 C37H37F2N3O4S
MW 657.78
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.22

Activity Summary

IC50 15 meas. best 9.7
Ki 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 10.0 9.8 0.1 3
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.7 8.96 0.2 9
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 9.22 7.62 0.6 5
Gonadotropin-releasing hormone receptor
CHEMBL5647
 IC50 8.4 8.4 4.0 1
Gonadotropin-releasing hormone receptor
CHEMBL3066
 Ki 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 0.1 nM 10.0 Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... 30108717
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Inhibitory activity against human GnRH receptor using des-Gly10[125I]Tyr5, D-Leu... 11814806
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expre... 16789738
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Binding affinity at human GnRH receptor 18419112
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist bi... 12127532
Gonadotropin-releasing hormone receptor Ki = 0.2 nM 9.7 Displacement of [125I]leuprorelin from human GnRHR expressed in CHO cell membran... 30108717
Gonadotropin-releasing hormone receptor Ki = 0.2 nM 9.7 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor IC50 = 0.6 nM 9.22 Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist bi... 12127532
Gonadotropin-releasing hormone receptor IC50 = 0.6 nM 9.22 Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing h... 16789738
Gonadotropin-releasing hormone receptor IC50 = 2.0 nM 8.7 Inhibition of [125I]leuprorelin binding to monkey recombinant LHRH receptor expr... 16789738
Gonadotropin-releasing hormone receptor IC50 = 4.0 nM 8.4 Inhibition of [125I]leuprorelin binding to monkey anterior pituitary LHRH recept... 16789738
Gonadotropin-releasing hormone receptor IC50 = 4.0 nM 8.4 Binding affinity at monkey GnRH receptor 18419112
Gonadotropin-releasing hormone receptor IC50 = 5.012 nM 8.3 Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... 30108717
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Inhibition of [125I]leuprorelin binding to rat anterior pituitary LHRH receptor 16789738
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Binding affinity at rat GnRH receptor 18419112
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Inhibition of Rat gonadotropin-releasing hormone receptor(moderate affinity) 15715483
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Inhibition of Human gonadotropin-releasing hormone receptor 15715483
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Binding affinity against gonadotropin-releasing hormone receptor of rat 11814806
Gonadotropin-releasing hormone receptor Ki = 60.0 nM 7.22 Binding affinity towards rat Gonadotropin-releasing hormone receptor 14505682

Literature References

PubMed DOI Target Context # Activities
16789738 10.1021/jm0512894 Gonadotropin-releasing hormone receptor 6
18419112 10.1021/jm701249f Gonadotropin-releasing hormone receptor 3
30108717 10.1039/C7MD00320J Gonadotropin-releasing hormone receptor 3
12127532 10.1016/s0960-894x(02)00370-0 Gonadotropin-releasing hormone receptor 2
11814806 10.1016/s0960-894x(01)00779-x Gonadotropin-releasing hormone receptor 2
14505682 10.1016/s0960-894x(03)00746-7 Gonadotropin-releasing hormone receptor 2
15715483 10.1021/jm049218c Gonadotropin-releasing hormone receptor 2
- 10.6019/CHEMBL3301361 No relevant target 2

Data from ChEMBL 36 via Core Engine