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Compound Detail

CHEMBL14410

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c1coc(C2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14410
Phase Preclinical
Structure Type MOL
InChI Key IOTMYJAUZMRWCJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

136.2
MW (Da)
0.63
ALogP
3
HBA
1
HBD
37.5
PSA (Ų)
0.61
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 C7H8N2O
MW 136.15
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.04

Activity Summary

Ki 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.63 5.63 2340.0 1
Nischarin
CHEMBL3923
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2340.0 nM 5.63 Binding affinity for rat imidazoline I2 receptor from crude P2 membranes 14698196
Nischarin Ki = 2511.89 nM 5.6 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743

Literature References

PubMed DOI Target Context # Activities
10737743 10.1021/jm991124t Nischarin 1
14698196 10.1016/j.bmcl.2003.09.092 Unchecked 1
19064321 10.1016/j.bmcl.2008.03.001 Amine oxidase [flavin-containing] A 1
19064321 10.1016/j.bmcl.2008.03.001 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine