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Compound Detail

CHEMBL3085508

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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085508
Phase Preclinical
Structure Type BOTH
InChI Key WEEHADTZCAHCEM-KQXFHTIYSA-N
1
Targets
71
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1182.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H75N17O13
MW 1182.31

Activity Summary

IC50 71 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.3 8.4487 0.5 71

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y284F 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.6 nM 9.22 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N315A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.0 nM 9.0 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N315D 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.2 nM 8.92 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.2 nM 8.92 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S118N 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.3 nM 8.89 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.3 nM 8.89 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S124A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.3 nM 8.89 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L300V 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.3 nM 8.89 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.6 nM 8.8 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295Q 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.6 nM 8.8 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S118A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.7 nM 8.77 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203K 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.7 nM 8.77 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203Q 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.7 nM 8.77 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189P 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.7 nM 8.77 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.8 nM 8.74 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L112A 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.8 nM 8.74 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L112F 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.8 nM 8.74 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y290F 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.9 nM 8.72 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189K 16420049
Gonadotropin-releasing hormone receptor IC50 = 1.9 nM 8.72 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E 16420049

Literature References

PubMed DOI Target Context # Activities
16420049 10.1021/jm0506928 Gonadotropin-releasing hormone receptor 77
9341910 10.1021/jm9700981 MCF7 1
9341910 10.1021/jm9700981 MDA-MB-231 1
9341910 10.1021/jm9700981 Ishikawa 1
9341910 10.1021/jm9700981 PC-3 1

Data from ChEMBL 36 via Core Engine