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Compound Detail

CHEMBL4113741

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CCc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113741
Phase Preclinical
Structure Type MOL
InChI Key UOMUYZXEONWAOD-SNVBAGLBSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.72
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN6OS
MW 372.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.90

Activity Summary

Ki 8 meas. best 7.82
IC50 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.92 7.92 12.0 3
Neuromedin-K receptor
CHEMBL4429
 Ki 7.82 7.82 15.0 4
Substance-P receptor
CHEMBL249
 Ki 4.62 4.62 23800.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.5 4.5 32000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 12.0 nM 7.92 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 12.0 nM 7.92 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 12.0 nM 7.92 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor Ki = 15.0 nM 7.82 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 15.0 nM 7.82 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 15.0 nM 7.82 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 15.0 nM 7.82 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Substance-P receptor Ki = 23800.0 nM 4.62 Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ... -
Substance-P receptor Ki = 23800.0 nM 4.62 Selectivity Assay with Human NK-1: The affinity of compounds of the invention fo... -
Substance-P receptor Ki = 23800.0 nM 4.62 Inhibition Assay: Human NK-1: The affinity of compounds of the invention for the... -
Substance-P receptor Ki = 23800.0 nM 4.62 Human NK-1 assay: The affinity of compounds of the invention for the NK-1 recept... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 32000.0 nM 4.5 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 32000.0 nM 4.5 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 32000.0 nM 4.5 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -

Data from ChEMBL 36 via Core Engine