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Compound Detail

CHEMBL1894463

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CCOCCCNC(=O)CSCc1nc(-c2ccc(OCC)cc2)oc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1894463
Phase Preclinical
Structure Type MOL
InChI Key CMEWTHSDYHLOCJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.82
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O4S
MW 392.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.95

Activity Summary

IC50 2 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10300.0 1
Jurkat
CHEMBL397
 IC50 4.29 4.29 51900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10300.0 nM 4.99 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 51900.0 nM 4.29 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine