Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4114258

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114258
Phase Preclinical
Structure Type MOL
InChI Key YKIGSSIUJRGFEY-SNVBAGLBSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.33
ALogP
8
HBA
0
HBD
86.0
PSA (Ų)
0.70
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 C17H18N6O2S
MW 370.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 6.66
Ki 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.0 7.0 100.0 3
Neuromedin-K receptor
CHEMBL4429
 IC50 6.66 6.66 220.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.16 4.16 70000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 100.0 nM 7.0 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 100.0 nM 7.0 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 100.0 nM 7.0 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor IC50 = 220.0 nM 6.66 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 220.0 nM 6.66 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
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... -

Data from ChEMBL 36 via Core Engine