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Compound Detail

CHEMBL459215

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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459215
Phase Preclinical
Structure Type MOL
InChI Key IFRHRAPSJRMCTF-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
4.38
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O2
MW 508.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 8.31 8.17 4.9 4
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 7.6 7.5 25.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 4.9 nM 8.31 Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor 19271735
Gonadotropin-releasing hormone receptor IC50 = 4.9 nM 8.31 Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor 18511284
Gonadotropin-releasing hormone receptor IC50 = 9.4 nM 8.03 Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-Gn... 19271735
Gonadotropin-releasing hormone receptor IC50 = 9.4 nM 8.03 Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... 18511284
Gonadotropin-releasing hormone receptor IC50 = 25.0 nM 7.6 Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [... 19271735
Gonadotropin-releasing hormone receptor IC50 = 25.0 nM 7.6 Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary ... 18511284
Gonadotropin-releasing hormone receptor IC50 = 40.0 nM 7.4 Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor 19271735
Gonadotropin-releasing hormone receptor IC50 = 40.0 nM 7.4 Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor 18511284

Literature References

PubMed DOI Target Context # Activities
19271735 10.1021/jm801572m Gonadotropin-releasing hormone receptor 4
18511284 10.1016/j.bmc.2008.05.024 Gonadotropin-releasing hormone receptor 4
19271735 10.1021/jm801572m No relevant target 1
19271735 10.1021/jm801572m Liver microsomes 1
19271735 10.1021/jm801572m ADMET 1

Data from ChEMBL 36 via Core Engine