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Compound Detail

CHEMBL565894

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CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565894
Phase Preclinical
Structure Type MOL
InChI Key XNEWLEJBYAVWCK-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

602.5
MW (Da)
6.54
ALogP
3
HBA
0
HBD
43.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33Cl2F4N3O2
MW 602.50
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -1.41

Activity Summary

Ki 5 meas. best 9.1
Kd 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 9.1 9.1 0.8 1
Neuromedin-K receptor
CHEMBL3799
 Ki 8.8 8.77 1.6 2
Neuromedin-K receptor
CHEMBL4429
 Kd 8.05 8.05 8.9 1
Neuromedin-K receptor
CHEMBL3799
 Kd 7.96 7.96 11.0 1
Substance-K receptor
CHEMBL2327
 Ki 6.96 6.96 108.6 1
Substance-P receptor
CHEMBL249
 Ki 6.74 6.74 181.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 0.8 nM 9.1 Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in H... 19817444
Neuromedin-K receptor Ki = 1.6 nM 8.8 Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed... 19817444
Neuromedin-K receptor Ki = 1.8 nM 8.74 Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T... 19817444
Neuromedin-K receptor Kd = 8.913 nM 8.05 Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells as... 19817444
Neuromedin-K receptor Kd = 10.96 nM 7.96 Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expres... 19817444
Substance-K receptor Ki = 108.6 nM 6.96 Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK... 19817444
Substance-P receptor Ki = 181.6 nM 6.74 Displacement of [3H]substance P from human recombinant NK1 receptor expressed in... 19817444

Literature References

PubMed DOI Target Context # Activities
19817444 10.1021/jm900948q Neuromedin-K receptor 5
19817444 10.1021/jm900948q Substance-P receptor 1
19817444 10.1021/jm900948q Substance-K receptor 1

Data from ChEMBL 36 via Core Engine