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Compound Detail

CHEMBL4115594

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4115594
Phase Preclinical
Structure Type MOL
InChI Key UFMPQBXIACFWKA-SSDOTTSWSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.74
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.62
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 C16H13F3N6OS
MW 394.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.82

Activity Summary

Ki 8 meas. best 7.58
IC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.58 7.58 26.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 7.52 7.52 30.0 3
Substance-K receptor
CHEMBL2327
 Ki 4.44 4.44 36000.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.16 4.16 70000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 30.0 nM 7.52 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 30.0 nM 7.52 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 30.0 nM 7.52 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Substance-K receptor Ki = 36000.0 nM 4.44 Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ... -
Substance-K receptor Ki = 36000.0 nM 4.44 Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo... -
Substance-K receptor Ki = 36000.0 nM 4.44 Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ... -
Substance-K receptor Ki = 36000.0 nM 4.44 Human NK-2 assay: The affinity of compounds of the invention for the NK-2 recept... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 70000.0 nM 4.16 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 70000.0 nM 4.16 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 70000.0 nM 4.16 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -

Data from ChEMBL 36 via Core Engine