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Compound Detail

CHEMBL4110242

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CCC[C@@H]1c2nnc(-c3nc(C)ns3)n2CCN1C(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110242
Phase Preclinical
Structure Type MOL
InChI Key GEUWDXLPGYKMAG-CQSZACIVSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.24
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN6OS
MW 386.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

IC50 6 meas. best 6.92
Ki 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.11 7.11 78.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 6.92 6.92 120.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.21 4.21 61000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 78.0 nM 7.11 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 78.0 nM 7.11 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 78.0 nM 7.11 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 78.0 nM 7.11 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 120.0 nM 6.92 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 120.0 nM 6.92 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 120.0 nM 6.92 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 61000.0 nM 4.21 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 61000.0 nM 4.21 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 61000.0 nM 4.21 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -

Data from ChEMBL 36 via Core Engine