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Compound Detail

CHEMBL1468457

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Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1468457
Phase Preclinical
Structure Type MOL
InChI Key JPUMIDWPDOVXDB-UHFFFAOYSA-N
Parent Compound CHEMBL1621303
Active Moiety CHEMBL1621303
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

309.5
MW (Da)
3.21
ALogP
4
HBA
0
HBD
21.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H28ClNO2S
MW 345.94
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.61

Activity Summary

EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7.0 nM 8.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -

Data from ChEMBL 36 via Core Engine