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Compound Detail

CHEMBL602259

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Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602259
Phase Preclinical
Structure Type MOL
InChI Key LSJWXGMOPMJCHP-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
0.55
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O3
MW 300.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.01

Activity Summary

Ki 6 meas. best 6.37
IC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 6.37 6.37 430.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.23 6.23 590.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.91 5.91 1240.0 1
Unchecked
CHEMBL612545
 Ki 5.84 5.84 1440.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.82 5.765 1520.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.75 5.75 1770.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2490.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 430.0 nM 6.37 Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by... 20093036
Amine oxidase [flavin-containing] A Ki = 590.0 nM 6.23 Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by... 20093036
Amine oxidase [flavin-containing] B IC50 = 1240.0 nM 5.91 Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by... 20093036
Unchecked Ki = 1440.0 nM 5.84 Inhibition of MAOB in baboon liver mitochondria assessed as MMDP+ production by ... 20093036
Adenosine receptor A1 Ki = 1520.0 nM 5.82 Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane 27721150
Amine oxidase [flavin-containing] A IC50 = 1770.0 nM 5.75 Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by... 20093036
Adenosine receptor A1 Ki = 1930.0 nM 5.71 Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane in pr... 27721150
Unchecked IC50 = 2490.0 nM 5.6 Inhibition of MAOB in baboon liver mitochondria assessed as MMDP+ production by ... 20093036
Adenosine receptor A2a Ki = 4300.0 nM 5.37 Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane 27721150

Literature References

PubMed DOI Target Context # Activities
20093036 10.1016/j.bmc.2009.12.064 Unchecked 3
27721150 10.1016/j.ejmech.2016.09.072 Adenosine receptor A1 3
20093036 10.1016/j.bmc.2009.12.064 Amine oxidase [flavin-containing] A 2
20093036 10.1016/j.bmc.2009.12.064 Amine oxidase [flavin-containing] B 2
27721150 10.1016/j.ejmech.2016.09.072 Unchecked 2
27721150 10.1016/j.ejmech.2016.09.072 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine