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Compound Detail

CHEMBL4101140

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Cc1cccc(CNC(=O)n2c(N)nc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101140
Phase Preclinical
Structure Type MOL
InChI Key TUZQFAZEGHTRNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
2.68
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid ceramidase
CHEMBL5463
 IC50 8.07 8.07 8.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr -
T1/2 0.45 hr -
T1/2 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid ceramidase IC50 = 8.5 nM 8.07 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