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Compound Detail

CHEMBL56739

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CCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56739
Phase Preclinical
Structure Type MOL
InChI Key KRMCSHVGYGBUFB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
5.72
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34Cl2N2O2
MW 477.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

Ki 1 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-K receptor
CHEMBL2327
 Ki 7.88 7.88 13.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-K receptor Ki = 13.1 nM 7.88 Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells 9873462

Literature References

PubMed DOI Target Context # Activities
9873462 10.1016/s0960-894x(98)00037-7 Substance-K receptor 2
9873462 10.1016/s0960-894x(98)00037-7 Cavia porcellus 2

Data from ChEMBL 36 via Core Engine