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Compound Detail

CHEMBL4107016

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C#N)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4107016
Phase Preclinical
Structure Type MOL
InChI Key BYTHHHFQHHITDO-SNVBAGLBSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.19
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N7OS
MW 365.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.87

Activity Summary

IC50 4 meas. best 6.77
Ki 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 6.82 6.82 150.0 3
Neuromedin-K receptor
CHEMBL4429
 IC50 6.77 6.77 170.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.23 4.23 59000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 150.0 nM 6.82 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 150.0 nM 6.82 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 150.0 nM 6.82 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 170.0 nM 6.77 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 170.0 nM 6.77 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 59000.0 nM 4.23 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 59000.0 nM 4.23 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -

Data from ChEMBL 36 via Core Engine