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

CHEMBL13698

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
c1ccc2nc(C3=NCCN3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13698
Phase Preclinical
Structure Type MOL
InChI Key OSUVWJGCKQEMHK-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

197.2
MW (Da)
1.58
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3
MW 197.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 5.0
Ki 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.8 8.8 1.6 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 Ki 5.31 5.31 4860.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 Ki 5.27 5.27 5320.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.95 10000.0 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.9 4.9 12700.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 1.585 nM 8.8 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Amine oxidase [flavin-containing] A Ki = 4860.0 nM 5.31 Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial hom... 19064321
Amine oxidase [flavin-containing] B Ki = 5320.0 nM 5.27 Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial hom... 19064321
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Amine oxidase [flavin-containing] A IC50 = 12700.0 nM 4.9 Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial hom... 19064321
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Amine oxidase [flavin-containing] B IC50 = 13300.0 nM 4.88 Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial hom... 19064321

Literature References

PubMed DOI Target Context # Activities
19064321 10.1016/j.bmcl.2008.03.001 Amine oxidase [flavin-containing] A 2
19064321 10.1016/j.bmcl.2008.03.001 Amine oxidase [flavin-containing] B 2
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
10737743 10.1021/jm991124t Nischarin 1
19064321 10.1016/j.bmcl.2008.03.001 Unchecked 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine