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Compound Detail

CHEMBL119391

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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N)c2=O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119391
Phase Preclinical
Structure Type MOL
InChI Key UUYVCIJKZWTODH-GFCCVEGCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
2.81
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N3O3
MW 433.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 6.22 6.22 595.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 595.0 nM 6.22 Binding affinity towards human gonadotropin releasing hormone receptor using des... 15214774
Gonadotropin-releasing hormone receptor Ki = 600.0 nM 6.22 Binding affinity for Human gonadotropin-releasing hormone receptor 15715483

Literature References

PubMed DOI Target Context # Activities
15214774 10.1021/jm049791w Gonadotropin-releasing hormone receptor 1
15715483 10.1021/jm049218c Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine