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Compound Detail

CHEMBL291287

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CC(C)(C)c1ccc(-c2csc(CN)n2)c(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291287
Phase Preclinical
Structure Type MOL
InChI Key MKFVRGVJOUCGHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
4.57
ALogP
4
HBA
2
HBD
59.1
PSA (Ų)
0.85
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 C18H26N2OS
MW 318.49
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 540.0 nM 6.27 Compound tested to inhibit (LPO) lipid peroxidation was determined in rat brain ... 14684319

Literature References

PubMed DOI Target Context # Activities
14684319 10.1016/j.bmcl.2003.09.077 Unchecked 2
14684319 10.1016/j.bmcl.2003.09.077 Rattus norvegicus 1
14684319 10.1016/j.bmcl.2003.09.077 ADMET 1

Data from ChEMBL 36 via Core Engine