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Compound Detail

CHEMBL21126

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CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21126
Phase Preclinical
Structure Type MOL
InChI Key XWMQCIPHPXPSTF-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
7.19
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H32F2N4O3S
MW 650.75
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 9.52
Ki 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 9.52 8.1225 0.3 4
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 9.1 9.1 0.8 2
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 6.16 6.16 700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1626.88 ng.hr.mL-1 Macaca fascicularis
Cmax 630.0 nM Macaca fascicularis
Tmax 3.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.3 nM 9.52 Antagonist concentration required to inhibit specific binding of [125I]leuprorel... 12502365
Gonadotropin-releasing hormone receptor Ki = 0.8 nM 9.1 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor Ki = 0.8 nM 9.1 Inhibition of GnRH receptor 17920281
Gonadotropin-releasing hormone receptor IC50 = 4.0 nM 8.4 Tested for inhibition of arachidonic acid(AA) release from CHO cells in Human 12502365
Gonadotropin-releasing hormone receptor IC50 = 9.0 nM 8.05 Tested for antagonist concentration required to inhibit specific binding of [125... 12502365
Gonadotropin-releasing hormone receptor IC50 = 300.0 nM 6.52 Tested for inhibition of arachidonic acid(AA) release from CHO cells in Monkey 12502365
Gonadotropin-releasing hormone receptor IC50 = 700.0 nM 6.16 Tested for antagonist concentration required to inhibit specific binding of [125... 12502365

Literature References

PubMed DOI Target Context # Activities
12502365 10.1021/jm020180i Gonadotropin-releasing hormone receptor 5
12502365 10.1021/jm020180i Cynomolgus monkey 3
14505682 10.1016/s0960-894x(03)00746-7 Gonadotropin-releasing hormone receptor 1
17920281 10.1016/j.bmc.2007.09.026 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine