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Compound Detail

CHEMBL371722

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COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371722
Phase Preclinical
Structure Type MOL
InChI Key CXPNKNXEHYPKJI-SSEXGKCCSA-N
1
Targets
71
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

609.9
MW (Da)
8.81
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H55N3O2
MW 609.90
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.45

Activity Summary

IC50 71 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 8.43 7.5932 3.7 71

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 3.7 nM 8.43 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182A 16420049
Gonadotropin-releasing hormone receptor IC50 = 3.7 nM 8.43 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305K 16420049
Gonadotropin-releasing hormone receptor IC50 = 3.7 nM 8.43 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305A 16420049
Gonadotropin-releasing hormone receptor IC50 = 4.8 nM 8.32 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L117A 16420049
Gonadotropin-releasing hormone receptor IC50 = 5.4 nM 8.27 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111A 16420049
Gonadotropin-releasing hormone receptor IC50 = 6.0 nM 8.22 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q208E 16420049
Gonadotropin-releasing hormone receptor IC50 = 6.8 nM 8.17 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR W291F 16420049
Gonadotropin-releasing hormone receptor IC50 = 7.6 nM 8.12 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182E 16420049
Gonadotropin-releasing hormone receptor IC50 = 8.8 nM 8.06 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27A 16420049
Gonadotropin-releasing hormone receptor IC50 = 8.9 nM 8.05 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S168A 16420049
Gonadotropin-releasing hormone receptor IC50 = 9.6 nM 8.02 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295K 16420049
Gonadotropin-releasing hormone receptor IC50 = 10.0 nM 8.0 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189A 16420049
Gonadotropin-releasing hormone receptor IC50 = 10.8 nM 7.97 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27E 16420049
Gonadotropin-releasing hormone receptor IC50 = 10.8 nM 7.97 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189P 16420049
Gonadotropin-releasing hormone receptor IC50 = 11.0 nM 7.96 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K191E 16420049
Gonadotropin-releasing hormone receptor IC50 = 11.0 nM 7.96 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D302A 16420049
Gonadotropin-releasing hormone receptor IC50 = 11.3 nM 7.95 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S186D 16420049
Gonadotropin-releasing hormone receptor IC50 = 11.2 nM 7.95 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295A 16420049
Gonadotropin-releasing hormone receptor IC50 = 11.5 nM 7.94 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111Q 16420049
Gonadotropin-releasing hormone receptor IC50 = 13.1 nM 7.88 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S186K 16420049

Literature References

PubMed DOI Target Context # Activities
16420049 10.1021/jm0506928 Gonadotropin-releasing hormone receptor 77

Data from ChEMBL 36 via Core Engine