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Compound Detail

CHEMBL3781002

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CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781002
Phase Preclinical
Structure Type MOL
InChI Key PMIXLUXHOVWMAU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.6
MW (Da)
4.34
ALogP
4
HBA
3
HBD
70.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O2S
MW 387.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 8.47 8.47 3.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.467 hr Homo sapiens
T1/2 3.117 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 3.4 nM 8.47 Inhibition of 15-LOX (unknown origin) 38171251
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antiferroptotic activity in human IMR32 neuroblastoma cells assessed as inhibiti... 26696014

Literature References

PubMed DOI Target Context # Activities
26696014 10.1021/acs.jmedchem.5b01641 Plasma 2
26696014 10.1021/acs.jmedchem.5b01641 NON-PROTEIN TARGET 1
26696014 10.1021/acs.jmedchem.5b01641 No relevant target 1
26696014 10.1021/acs.jmedchem.5b01641 Liver microsome 1
26696014 10.1021/acs.jmedchem.5b01641 ADMET 1
38171251 10.1016/j.bmc.2023.117564 Polyunsaturated fatty acid lipoxygenase ALOX15 1

Data from ChEMBL 36 via Core Engine