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Compound Detail

CHEMBL5630470

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C#Cc1ccc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630470
Phase Preclinical
Structure Type MOL
InChI Key RQICENDRWFKYPC-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.30
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N6OS
MW 364.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 5.45 5.45 3565.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 3565.33 nM 5.45 Antagonist activity at human NK3R expressed in HEK293T cells assessed as reducti... 37247507

Literature References

PubMed DOI Target Context # Activities
37247507 10.1016/j.ejmech.2023.115486 Neuromedin-K receptor 2

Data from ChEMBL 36 via Core Engine