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Compound Detail

CHEMBL2179398

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c1ccc(-c2ncc3cc(-n4ccnc4)ccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179398
Phase Preclinical
Structure Type MOL
InChI Key CSZGXYBGYFNSCO-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.48
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.56
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 C17H12N4
MW 272.31
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.02

Activity Summary

Ki 6 meas. best 7.72
IC50 5 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.72 6.814 19.0 5
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.66 6.66 220.0 2
Unchecked
CHEMBL612545
 IC50 6.22 6.22 596.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]2-BFI from I2IR in Wistar rat brain cortex incubated for 90 ... 32150414
Unchecked Ki = 19.05 nM 7.72 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Amine oxidase [flavin-containing] A IC50 = 220.0 nM 6.66 Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous ... -
Amine oxidase [flavin-containing] A IC50 = 220.0 nM 6.66 Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous ... -
Unchecked IC50 = 596.0 nM 6.22 Displacement of [3H]2-BFI from I2IR in Wistar rat brain cortex incubated for 90 ... 32150414
Unchecked Ki = 3500.0 nM 5.46 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Unchecked Ki = 3548.13 nM 5.45 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Amine oxidase [flavin-containing] B IC50 = 10000.0 nM 5.0 Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous ... -
Amine oxidase [flavin-containing] B IC50 = 10000.0 nM 5.0 Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous ... -

Literature References

PubMed DOI Target Context # Activities
32150414 10.1021/acs.jmedchem.9b02080 Unchecked 8
23098038 10.1021/jm301055g Unchecked 2
32150414 10.1021/acs.jmedchem.9b02080 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine