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Compound Detail

CHEMBL4845855

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COc1ccc([C@@H](C)N(C/C=C/c2ccccc2)CCN2CCN(C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845855
Phase Preclinical
Structure Type MOL
InChI Key RDDGGWTXTNGCSZ-HWWNHIDJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
4.02
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O
MW 393.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14800.0 nM 4.83 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