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Compound Detail

CHEMBL1800152

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COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800152
Phase Preclinical
Structure Type MOL
InChI Key GAQYSUJKGLPTKB-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
4.36
ALogP
10
HBA
2
HBD
119.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30F2N6O5S
MW 636.68
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.78

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.7 9.178 0.2 5
Gonadotropin-releasing hormone receptor
CHEMBL3988612
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.2 nM 9.7 125I-Leuprorelin Binding Assay: The monkey and human membrane fractions prepared... -
Gonadotropin-releasing hormone receptor IC50 = 0.3 nM 9.52 Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.83 nM 9.08 Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... 21657270
Gonadotropin-releasing hormone receptor IC50 = 9.0 nM 8.05 125I-Leuprorelin Binding Assay: The monkey and human membrane fractions prepared... -
Gonadotropin-releasing hormone receptor IC50 = 13.0 nM 7.89 Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... 21657270

Literature References

PubMed DOI Target Context # Activities
21657270 10.1021/jm200216q Gonadotropin-releasing hormone receptor 6
21657270 10.1021/jm200216q No relevant target 1
21657270 10.1021/jm200216q Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine