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Compound Detail

CHEMBL537405

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CC(C)Nc1cncc(N(C)C(C)C)c1CN.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537405
Phase Preclinical
Structure Type MOL
InChI Key GVOMUCQQJILKJG-UHFFFAOYSA-N
Parent Compound CHEMBL1188793
Active Moiety CHEMBL1188793
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

236.4
MW (Da)
2.21
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.82
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 C13H26Cl2N4
MW 309.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diamine oxidase [copper-containing]
CHEMBL2118
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diamine oxidase [copper-containing] IC50 = 1000.0 nM 6.0 Inhibition of putrescine binding to against Diamine oxidase of porcine kidney 15689151

Literature References

PubMed DOI Target Context # Activities
15689151 10.1021/jm0408316 Diamine oxidase [copper-containing] 1
15689151 10.1021/jm0408316 Amine oxidase [copper-containing] 3 1

Data from ChEMBL 36 via Core Engine