Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3421983

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3421983
Phase Preclinical
Structure Type MOL
InChI Key DXQQRCJKVWAXDC-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
2.14
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.72
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 C17H14FN5O
MW 323.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.12

Activity Summary

IC50 6 meas. best 5.5
Ki 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 5.52 5.39 3000.0 3
Neuromedin-K receptor
CHEMBL4429
 IC50 5.5 5.45 3162.3 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.85 4.85 14000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.82 4.82 15000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.57 4.57 27000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.18 4.18 66000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 108.0 % Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
T1/2 4.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 3000.0 nM 5.52 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of t... -
Neuromedin-K receptor IC50 = 3162.28 nM 5.5 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor IC50 = 4000.0 nM 5.4 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor Ki = 4500.0 nM 5.35 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor Ki = 5011.87 nM 5.3 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Cytochrome P450 2C19 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ... 25738882
Cytochrome P450 2D6 IC50 = 15000.0 nM 4.82 Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 1A2 IC50 = 27000.0 nM 4.57 Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2C9 IC50 = 66000.0 nM 4.18 Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... 25738882

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 Neuromedin-K receptor 4
25738882 10.1021/jm5017413 No relevant target 2
25738882 10.1021/jm5017413 Liver microsome 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
25738882 10.1021/jm5017413 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine