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Compound Detail

CHEMBL4521398

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Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521398
Phase Preclinical
Structure Type MOL
InChI Key CAUKFPPYVDDRQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
1.76
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15Cl2N5O2
MW 380.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.29 6.29 515.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 515.0 nM 6.29 Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... 30808606

Literature References

PubMed DOI Target Context # Activities
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A1 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2a 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2b 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A3 2
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] A 2
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine