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Compound Detail

CHEMBL3422005

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Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422005
Phase Preclinical
Structure Type MOL
InChI Key WXTKQYNUESPTFK-SNVBAGLBSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.07
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN5OS
MW 357.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.83

Activity Summary

IC50 5 meas. best 6.8
Ki 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.0 7.0 100.0 3
Neuromedin-K receptor
CHEMBL4429
 IC50 6.8 6.8 158.5 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.36 4.36 44000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.25 4.25 56000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 100.0 nM 7.0 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor Ki = 100.0 nM 7.0 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 100.0 nM 7.0 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor IC50 = 158.49 nM 6.8 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor IC50 = 160.0 nM 6.8 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Cytochrome P450 2C19 IC50 = 44000.0 nM 4.36 Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ... 25738882
Cytochrome P450 2C9 IC50 = 56000.0 nM 4.25 Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 3A4 IC50 = 63000.0 nM 4.2 Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence o... 25738882

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 Neuromedin-K receptor 2
25738882 10.1021/jm5017413 No relevant target 2
25738882 10.1021/jm5017413 Cytochrome P450 3A4 1
25738882 10.1021/jm5017413 Cytochrome P450 2D6 1
25738882 10.1021/jm5017413 Cytochrome P450 2C9 1
25738882 10.1021/jm5017413 Cytochrome P450 2C19 1
25738882 10.1021/jm5017413 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine