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Compound Detail

CHEMBL4099796

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O=C(NCCCCc1ccccc1)n1c(=O)n(C(=O)NCCCCc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099796
Phase Preclinical
Structure Type MOL
InChI Key CGDHJOGCDLXXTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.96
ALogP
5
HBA
2
HBD
85.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O3
MW 484.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid ceramidase
CHEMBL5463
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr -
T1/2 2.0 hr -
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid ceramidase IC50 = 21.0 nM 7.68 Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in... 28603987

Literature References

PubMed DOI Target Context # Activities
28603987 10.1021/acs.jmedchem.7b00472 No relevant target 2
28603987 10.1021/acs.jmedchem.7b00472 Acid ceramidase 1
28603987 10.1021/acs.jmedchem.7b00472 Plasma 1

Data from ChEMBL 36 via Core Engine