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Compound Detail

CHEMBL4114218

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C[C@@H]1c2nnc(-c3cccc(O)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114218
Phase Preclinical
Structure Type MOL
InChI Key JSJMFCNSTAYAHE-CQSZACIVSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.99
ALogP
7
HBA
1
HBD
84.1
PSA (Ų)
0.54
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 C22H19N5O2S
MW 417.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

Ki 7 meas. best 7.66
IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.75 7.75 18.0 2
Neuromedin-K receptor
CHEMBL4429
 Ki 7.66 7.66 22.0 7
Transcriptional regulator ERG
CHEMBL1293191
 IC50 4.7 4.7 20000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 18.0 nM 7.75 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 18.0 nM 7.75 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of c... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 22.0 nM 7.66 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20000.0 nM 4.7 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Transcriptional regulator ERG IC50 = 20000.0 nM 4.7 hERG Inhibition Assay: The human Ether-a-go-go Related Gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20000.0 nM 4.7 Inhibiton Assay : hERG: The hERG inhibition study aims at quantifying the in vit... -

Data from ChEMBL 36 via Core Engine