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Compound Detail

CHEMBL4867441

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C=CCN(CCN1CCN(C)CC1)[C@H](C)c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867441
Phase Preclinical
Structure Type MOL
InChI Key ZBHUHUJNXKXDRO-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
2.49
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H31N3O
MW 317.48
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 59300.0 nM 4.23 Inhibition of ASM in dog MDCK cells co-expressing recombinant full length mGFP-t... 33756124

Literature References

PubMed DOI Target Context # Activities
33756124 10.1016/j.ejmech.2021.113381 Unchecked 2
33756124 10.1016/j.ejmech.2021.113381 MDCK 1

Data from ChEMBL 36 via Core Engine