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Compound Detail

CHEMBL2203704

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Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203704
Phase Preclinical
Structure Type MOL
InChI Key KIWPQCODGUAEAZ-IBGZPJMESA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

674.7
MW (Da)
6.64
ALogP
5
HBA
0
HBD
73.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33F7N4O3S
MW 674.68
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.27

Activity Summary

Ki 7 meas. best 9.7
Kd 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 9.7 8.642 0.2 5
Substance-P receptor
CHEMBL249
 Ki 9.52 9.41 0.3 2
Neuromedin-K receptor
CHEMBL4429
 Kd 7.79 7.555 16.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 0.2 nM 9.7 Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expresse... 22574973
Substance-P receptor Ki = 0.3 nM 9.52 Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed i... 22574973
Substance-P receptor Ki = 0.5 nM 9.3 Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in ... 22574973
Neuromedin-K receptor Ki = 1.7 nM 8.77 Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK... 22574973
Neuromedin-K receptor Ki = 1.8 nM 8.74 Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in... 22574973
Neuromedin-K receptor Ki = 5.1 nM 8.29 Displacement of radioligand [3H]osanetant at human NK3 Y247W mutant expressed in... 22574973
Neuromedin-K receptor Kd = 16.22 nM 7.79 Competitive inhibition at wild type human NK3 expressed in HEK293 cells assessed... 22574973
Neuromedin-K receptor Ki = 19.7 nM 7.71 Displacement of radioligand [3H]osanetant at human NK3 H316F mutant expressed in... 22574973
Neuromedin-K receptor Kd = 47.86 nM 7.32 Competitive inhibition at human NK3 Y247F5.38 mutant expressed in HEK293 cells a... 22574973

Literature References

PubMed DOI Target Context # Activities
22574973 10.1021/jm2017072 Neuromedin-K receptor 11
22574973 10.1021/jm2017072 Unchecked 4
22574973 10.1021/jm2017072 Substance-P receptor 4

Data from ChEMBL 36 via Core Engine