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Compound Detail

CHEMBL211122

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COc1cc(C(=O)c2ccsc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211122
Phase Preclinical
Structure Type MOL
InChI Key XDACIXUWKANDIA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.59
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15NO4S
MW 293.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.9 5.9 1267.0 1
L1210
CHEMBL386
 IC50 5.5 5.5 3150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1267.0 nM 5.9 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 3150.0 nM 5.5 Antiproliferative activity against mouse L1210 cell line 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e L1210 1
16789746 10.1021/jm060355e K562 1

Data from ChEMBL 36 via Core Engine