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Compound Detail

CHEMBL189355

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COc1cc(C(=O)c2c(N)sc3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189355
Phase Preclinical
Structure Type MOL
InChI Key JQEVJXXMFRRASE-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
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 -0.40

Activity Summary

IC50 16 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.14 7.11 73.0 3
MOLT-4
CHEMBL614177
 IC50 7.14 7.14 73.0 1
CCRF-CEM
CHEMBL382
 IC50 7.13 7.13 74.0 3
L1210
CHEMBL386
 IC50 7.05 7.05 90.0 2
FM3A
CHEMBL614297
 IC50 7.0 7.0 100.0 3
Unchecked
CHEMBL612545
 IC50 5.72 5.1967 1900.0 3
Beta tubulin
CHEMBL3186
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 73.0 nM 7.14 Concentration required to inhibit human T-lymphoblast Molt4/C8 cell line prolife... 16005627
NON-PROTEIN TARGET IC50 = 73.0 nM 7.14 Antiproliferative effect against human Molt4/C8 cells after 3 days 17419607
NON-PROTEIN TARGET IC50 = 73.0 nM 7.14 Antiproliferative activity against human Molt4/C8 cells 18725179
CCRF-CEM IC50 = 74.0 nM 7.13 Concentration required to inhibit human T-lymphoblast CEM cell line proliferatio... 16005627
CCRF-CEM IC50 = 74.0 nM 7.13 Antiproliferative effect against human CEM cells after 3 days 17419607
CCRF-CEM IC50 = 74.0 nM 7.13 Antiproliferative activity against human CEM cells 18725179
L1210 IC50 = 90.0 nM 7.05 Concentration required to inhibit murine leukemia L1210 cell line proliferation 16005627
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Antiproliferative effect against mouse L210 cells after 2 days 17419607
L1210 IC50 = 90.0 nM 7.05 Antiproliferative activity against mouse L1210 cells 18725179
FM3A IC50 = 100.0 nM 7.0 Concentration required to inhibit murine mammary carcinoma FM3A cell line prolif... 16005627
FM3A IC50 = 100.0 nM 7.0 Antiproliferative effect against mouse FM3A cells after 2 days 17419607
FM3A IC50 = 100.0 nM 7.0 Antiproliferative activity against mouse FM3A cells 18725179
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of bovine brain tubulin polymerization 17419607
Beta tubulin IC50 = 3100.0 nM 5.51 Concentration required to inhibit tubulin polymerization at 10 uM 16005627
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of tubulin polymerization 18725179
Unchecked IC50 = 25000.0 nM 4.6 Displacement of [3H]colchicine from bovine brain tubulin at 1 uM 17419607

Literature References

PubMed DOI Target Context # Activities
18725179 10.1016/j.bmcl.2008.08.006 Unchecked 3
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
17419607 10.1021/jm070050f K562 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
18725179 10.1016/j.bmcl.2008.08.006 FM3A 1
18725179 10.1016/j.bmcl.2008.08.006 L1210 1
18725179 10.1016/j.bmcl.2008.08.006 CCRF-CEM 1
18725179 10.1016/j.bmcl.2008.08.006 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine