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Compound Detail

CHEMBL324912

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CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324912
Phase Preclinical
Structure Type MOL
InChI Key NIHBDCADKSUQLK-FQEVSTJZSA-N
3
Targets
9
Activities
2
Assay Types
17
PK Parameters
9
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.29
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28F3N3O3
MW 523.56
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.65

Activity Summary

Ki 7 meas. best 8.09
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 8.09 7.534 8.1 5
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.7 20.0 1
Gonadotropin-releasing hormone receptor
CHEMBL3066
 Ki 4.96 4.94 11000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 912.0 ng/mL.kg Cercopithecidae
CL 97.2 mL.min-1.kg-1 Mus musculus
CL 13.5 mL.min-1.kg-1 Cercopithecidae
CL 13.5 mL.min-1.kg-1 Cercopithecidae
Cmax 187.18 nM Cercopithecidae
F 42.0 % Mus musculus
F 22.0 % Cercopithecidae
F 22.0 % Cercopithecidae
F 42.0 % Mus musculus
F 22.0 % Macaca mulatta
T1/2 0.8 hr Mus musculus
T1/2 3.1 hr Cercopithecidae
T1/2 3.1 hr Cercopithecidae
Tmax 5.5 hr Cercopithecidae
Vd 6.9 L.kg-1 Mus musculus
Vd 3.6 L.kg-1 Cercopithecidae
Vd 3.6 L.kg-1 Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 8.1 nM 8.09 Binding affinity towards human gonadotropin releasing hormone receptor using des... 15214774
Gonadotropin-releasing hormone receptor Ki = 8.1 nM 8.09 Binding affinity for Human gonadotropin-releasing hormone receptor 15715483
Gonadotropin-releasing hormone receptor Ki = 8.1 nM 8.09 Binding affinity at human GnRH receptor 18419112
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Inhibitory concentration of compound against GnRH stimulated calcium flux in tra... 15214774
Gonadotropin-releasing hormone receptor IC50 = 20.0 nM 7.7 Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium f... 15715483
Gonadotropin-releasing hormone receptor Ki = 200.0 nM 6.7 Tested for binding affinity towards monkey gonadotropin releasing hormone recept... 15214774
Gonadotropin-releasing hormone receptor Ki = 200.0 nM 6.7 Binding affinity for Monkey gonadotropin-releasing hormone receptor 15715483
Gonadotropin-releasing hormone receptor Ki = 11000.0 nM 4.96 Tested for binding affinity towards rat gonadotropin releasing hormone receptor 15214774
Gonadotropin-releasing hormone receptor Ki = 12000.0 nM 4.92 Binding affinity for Rat gonadotropin-releasing hormone receptor 15715483

Literature References

PubMed DOI Target Context # Activities
15715483 10.1021/jm049218c ADMET 7
15214774 10.1021/jm049791w Mus musculus 4
15214774 10.1021/jm049791w ADMET 4
15715483 10.1021/jm049218c Gonadotropin-releasing hormone receptor 4
15214774 10.1021/jm049791w Gonadotropin-releasing hormone receptor 3
15214774 10.1021/jm049791w NON-PROTEIN TARGET 1
18419112 10.1021/jm701249f Gonadotropin-releasing hormone receptor 1
18419112 10.1021/jm701249f Mus musculus 1
18419112 10.1021/jm701249f Rhesus monkey 1

Data from ChEMBL 36 via Core Engine