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Compound Detail

CHEMBL10931

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Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10931
Phase Preclinical
Structure Type MOL
InChI Key PACZUAOKBGMJAN-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
6.31
ALogP
2
HBA
3
HBD
48.0
PSA (Ų)
0.28
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 C28H32N2O
MW 412.58
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.09

Activity Summary

IC50 7 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 7.57 7.408 27.0 5
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 6.45 6.45 357.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 27.0 nM 7.57 Inhibition of rat gonadotropin-releasing hormone receptor 11327594
Gonadotropin-releasing hormone receptor IC50 = 27.0 nM 7.57 Inhibition of rat GnRH receptor binding 11327593
Gonadotropin-releasing hormone receptor IC50 = 50.0 nM 7.3 Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-rele... 11229759
Gonadotropin-releasing hormone receptor IC50 = 50.0 nM 7.3 Binding affinity to rat Gonadotropin-releasing hormone receptor. 11229760
Gonadotropin-releasing hormone receptor IC50 = 50.0 nM 7.3 Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing ho... 11425546
Gonadotropin-releasing hormone receptor IC50 = 357.0 nM 6.45 Inhibitory activity evaluated against human Gonadotropin-releasing hormone recep... 11327594
Gonadotropin-releasing hormone receptor IC50 = 357.0 nM 6.45 Inhibition of human Gonadotropin-releasing hormone receptor binding 11327593

Literature References

PubMed DOI Target Context # Activities
11327594 10.1016/s0960-894x(01)00133-0 Gonadotropin-releasing hormone receptor 2
11327593 10.1016/s0960-894x(01)00134-2 Gonadotropin-releasing hormone receptor 2
11425546 10.1016/s0960-894x(01)00274-8 Gonadotropin-releasing hormone receptor 2
11229759 10.1016/s0960-894x(00)00707-1 Gonadotropin-releasing hormone receptor 1
11229760 10.1016/s0960-894x(00)00708-3 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine