Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL371795

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)c2sc3ccccc3c2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371795
Phase Preclinical
Structure Type MOL
InChI Key FXEBQYJUWASDMF-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.74
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.71
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 C18H17NO4S
MW 343.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 12 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.5 290.0 2
MOLT-4
CHEMBL614177
 IC50 6.54 6.54 290.0 1
CCRF-CEM
CHEMBL382
 IC50 6.51 6.51 310.0 2
L1210
CHEMBL386
 IC50 6.46 6.46 350.0 1
FM3A
CHEMBL614297
 IC50 5.75 5.75 1800.0 2
Unchecked
CHEMBL612545
 IC50 5.62 5.2733 2400.0 3
Beta tubulin
CHEMBL3186
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 290.0 nM 6.54 Concentration required to inhibit human T-lymphoblast Molt4/C8 cell line prolife... 16005627
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Antiproliferative effect against human Molt4/C8 cells after 3 days 17419607
CCRF-CEM IC50 = 310.0 nM 6.51 Concentration required to inhibit human T-lymphoblast CEM cell line proliferatio... 16005627
CCRF-CEM IC50 = 310.0 nM 6.51 Antiproliferative effect against human CEM cells after 3 days 17419607
L1210 IC50 = 350.0 nM 6.46 Concentration required to inhibit murine leukemia L1210 cell line proliferation 16005627
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Antiproliferative effect against mouse L210 cells after 2 days 17419607
FM3A IC50 = 1800.0 nM 5.75 Concentration required to inhibit murine mammary carcinoma FM3A cell line prolif... 16005627
FM3A IC50 = 1800.0 nM 5.75 Antiproliferative effect against mouse FM3A cells after 2 days 17419607
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of bovine brain tubulin polymerization 17419607
Beta tubulin IC50 = 4200.0 nM 5.38 Concentration required to inhibit tubulin polymerization at 10 uM 16005627
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 24164557
Unchecked IC50 = 15000.0 nM 4.82 Displacement of [3H]colchicine from bovine brain tubulin at 1 uM 17419607

Literature References

PubMed DOI Target Context # Activities
16005627 10.1016/j.bmcl.2005.06.022 Tubulin beta chain 2
17419607 10.1021/jm070050f NON-PROTEIN TARGET 2
17419607 10.1021/jm070050f Unchecked 2
24164557 10.1021/jm4013938 Tubulin 2
16005627 10.1016/j.bmcl.2005.06.022 L1210 1
16005627 10.1016/j.bmcl.2005.06.022 FM3A 1
16005627 10.1016/j.bmcl.2005.06.022 MOLT-4 1
16005627 10.1016/j.bmcl.2005.06.022 CCRF-CEM 1
16005627 10.1016/j.bmcl.2005.06.022 Beta tubulin 1
17419607 10.1021/jm070050f FM3A 1
17419607 10.1021/jm070050f CCRF-CEM 1
24164557 10.1021/jm4013938 Unchecked 1

Data from ChEMBL 36 via Core Engine