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Compound Detail

CHEMBL4112613

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Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)sc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112613
Phase Preclinical
Structure Type MOL
InChI Key KSIGHAFTVLYICN-CQSZACIVSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.96
ALogP
7
HBA
0
HBD
63.9
PSA (Ų)
0.46
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 C22H21N5OS2
MW 435.58
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

IC50 5 meas. best 7.68
Ki 4 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.68 7.68 21.0 2
Neuromedin-K receptor
CHEMBL4429
 Ki 7.68 7.68 21.0 4
Transcriptional regulator ERG
CHEMBL1293191
 IC50 4.92 4.92 12000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.92 4.92 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 21.0 nM 7.68 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 21.0 nM 7.68 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 21.0 nM 7.68 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 21.0 nM 7.68 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 21.0 nM 7.68 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 21.0 nM 7.68 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Transcriptional regulator ERG IC50 = 12000.0 nM 4.92 hERG Inhibition Assay: The human Ether-a-go-go Related Gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Inhibiton Assay : hERG: The hERG inhibition study aims at quantifying the in vit... -

Data from ChEMBL 36 via Core Engine