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Compound Detail

CHEMBL4110770

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2cccc(Cl)c2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110770
Phase Preclinical
Structure Type MOL
InChI Key LQGKKZYSNBYZNR-SECBINFHSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.9
MW (Da)
2.98
ALogP
7
HBA
0
HBD
76.8
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 C16H15ClN6OS
MW 374.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.90

Activity Summary

Ki 8 meas. best 7.31
IC50 6 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.31 7.31 49.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 7.15 7.15 71.0 3
Substance-K receptor
CHEMBL2327
 Ki 4.43 4.43 37000.0 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 = 49.0 nM 7.31 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 49.0 nM 7.31 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 49.0 nM 7.31 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 49.0 nM 7.31 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 71.0 nM 7.15 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 71.0 nM 7.15 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 71.0 nM 7.15 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Substance-K receptor Ki = 37000.0 nM 4.43 Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ... -
Substance-K receptor Ki = 37000.0 nM 4.43 Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo... -
Substance-K receptor Ki = 37000.0 nM 4.43 Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ... -
Substance-K receptor Ki = 37000.0 nM 4.43 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