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Compound Detail

CHEMBL23830

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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23830
Phase Preclinical
Structure Type MOL
InChI Key JWKDAXNMZQKVPL-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
3.89
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30F2N4O3
MW 520.58
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.38

Activity Summary

Ki 7 meas. best 7.47
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.8 7.8 16.0 1
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 7.47 7.26 34.0 6
Gonadotropin-releasing hormone receptor
CHEMBL3066
 Ki 5.66 5.66 2200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 23.0 ng.hr.mL-1 Mus musculus
CL 120.0 mL.min-1.kg-1 Mus musculus
F 1.6 % Mus musculus
T1/2 0.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 16.0 nM 7.8 In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... 14971906
Gonadotropin-releasing hormone receptor Ki = 34.0 nM 7.47 Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand... 12951116
Gonadotropin-releasing hormone receptor Ki = 34.0 nM 7.47 Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... 14971906
Gonadotropin-releasing hormone receptor Ki = 34.0 nM 7.47 Binding affinity towards human gonadotropin releasing hormone receptor using des... 15214774
Gonadotropin-releasing hormone receptor Ki = 34.0 nM 7.47 Binding affinity towards human gonadotropin-releasing hormone receptor expressed... 12951117
Gonadotropin-releasing hormone receptor Ki = 34.0 nM 7.47 Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor... 15664839
Gonadotropin-releasing hormone receptor Ki = 610.0 nM 6.21 In vivo inhibition of monkey Gonadotropin-releasing hormone receptor 14971906
Gonadotropin-releasing hormone receptor Ki = 2200.0 nM 5.66 In vivo inhibition of rat Gonadotropin-releasing hormone receptor 14971906

Literature References

PubMed DOI Target Context # Activities
14971906 10.1021/jm030472z Gonadotropin-releasing hormone receptor 4
14971906 10.1021/jm030472z Mus musculus 4
12951116 10.1016/s0960-894x(03)00620-6 Gonadotropin-releasing hormone receptor 1
15214774 10.1021/jm049791w Gonadotropin-releasing hormone receptor 1
12951117 10.1016/s0960-894x(03)00619-x Gonadotropin-releasing hormone receptor 1
15664839 10.1016/j.bmcl.2004.11.026 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine