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Compound Detail

CHEMBL1806768

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Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806768
Phase Preclinical
Structure Type MOL
InChI Key AAFQEIUAVWYQTJ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.2
MW (Da)
1.19
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrN4O4
MW 409.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

Ki 4 meas. best 7.06
IC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 7.06 6.99 88.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.78 6.78 166.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.24 6.085 580.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.78 5.78 1650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 88.0 nM 7.06 Competitive inhibition of human recombinant MAOB expressed in baculovirus infect... 21621312
Amine oxidase [flavin-containing] B Ki = 120.0 nM 6.92 Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... 21621312
Amine oxidase [flavin-containing] B IC50 = 166.0 nM 6.78 Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... 21621312
Amine oxidase [flavin-containing] A Ki = 580.0 nM 6.24 Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... 21621312
Amine oxidase [flavin-containing] A Ki = 1180.0 nM 5.93 Competitive inhibition of human recombinant MAOA expressed in baculovirus infect... 21621312
Amine oxidase [flavin-containing] A IC50 = 1650.0 nM 5.78 Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... 21621312

Literature References

PubMed DOI Target Context # Activities
21621312 10.1016/j.ejmech.2011.05.014 Amine oxidase [flavin-containing] A 4
21621312 10.1016/j.ejmech.2011.05.014 Amine oxidase [flavin-containing] B 4
21621312 10.1016/j.ejmech.2011.05.014 Unchecked 1

Data from ChEMBL 36 via Core Engine