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Compound Detail

CHEMBL2203703

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Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)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 CHEMBL2203703
Phase Preclinical
Structure Type MOL
InChI Key QOOXCQFWUYVSGU-RPBOFIJWSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

613.6
MW (Da)
6.11
ALogP
5
HBA
2
HBD
76.9
PSA (Ų)
0.33
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 C30H30F7N3O3
MW 613.57
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.58

Activity Summary

Ki 10 meas. best 9.15
Kd 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.15 9.0867 0.7 3
Neuromedin-K receptor
CHEMBL4429
 Ki 9.15 8.1014 0.7 7
Substance-P receptor
CHEMBL249
 Kd 7.54 7.54 28.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 0.7 nM 9.15 Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expresse... 22574973
Substance-P receptor Ki = 0.7 nM 9.15 Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed i... 22574973
Substance-P receptor Ki = 0.7 nM 9.15 Binding affinity at human NK1 receptor 22574973
Substance-P receptor Ki = 1.1 nM 8.96 Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in ... 22574973
Neuromedin-K receptor Ki = 2.9 nM 8.54 Binding affinity to wild type human NK3 receptor 22574973
Neuromedin-K receptor Ki = 2.9 nM 8.54 Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK... 22574973
Neuromedin-K receptor Ki = 3.4 nM 8.47 Displacement of radioligand [3H]osanetant at human NK3 Y247W mutant expressed in... 22574973
Neuromedin-K receptor Ki = 3.9 nM 8.41 Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in... 22574973
Neuromedin-K receptor Ki = 12.5 nM 7.9 Displacement of radioligand [3H]osanetant at human NK3 H316F mutant expressed in... 22574973
Substance-P receptor Kd = 28.84 nM 7.54 Partial noncompetitive inhibition of human F264Y6.51 mutant expressed in HEK293 ... 22574973
Neuromedin-K receptor Ki = 2010.0 nM 5.7 Displacement of radioligand [3H]osanetant at human NK3 H316W mutant expressed in... 22574973

Literature References

PubMed DOI Target Context # Activities
22574973 10.1021/jm2017072 Neuromedin-K receptor 13
22574973 10.1021/jm2017072 Unchecked 5
22574973 10.1021/jm2017072 Substance-P receptor 5
22574973 10.1021/jm2017072 Gerbillinae 1

Data from ChEMBL 36 via Core Engine