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

CHEMBL5631189

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

Basic Information

ChEMBL ID CHEMBL5631189
Phase Preclinical
Structure Type MOL
InChI Key JWFHCDMQSAQZHG-CYBMUJFWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F2N5O
MW 397.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 6.23 5.78 594.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 594.15 nM 6.23 Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 c... 37247507
Neuromedin-K receptor IC50 = 4625.06 nM 5.33 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