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Compound Detail

CHEMBL227027

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COc1cc(C(=O)c2sc3c(OC)cccc3c2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227027
Phase Preclinical
Structure Type MOL
InChI Key QYZUZDZVEJRZLP-UHFFFAOYSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
3.75
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO5S
MW 373.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

IC50 17 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.07 7.9225 8.5 4
CCRF-CEM
CHEMBL382
 IC50 8.05 8.05 8.9 3
FM3A
CHEMBL614297
 IC50 7.57 7.57 27.0 3
L1210
CHEMBL386
 IC50 7.48 7.48 33.0 2
Unchecked
CHEMBL612545
 IC50 5.68 5.426 2100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8.5 nM 8.07 Antiproliferative activity against human Molt4/C8 cells 18260616
NON-PROTEIN TARGET IC50 = 8.5 nM 8.07 Antiproliferative activity against human Molt4/C8 cells after 2 days by coulter ... 20579891
NON-PROTEIN TARGET IC50 = 8.5 nM 8.07 Antiproliferative effect against human Molt4/C8 cells after 3 days 17419607
CCRF-CEM IC50 = 8.9 nM 8.05 Antiproliferative effect against human CEM cells after 3 days 17419607
CCRF-CEM IC50 = 8.9 nM 8.05 Antiproliferative activity against human CEM cells 18260616
CCRF-CEM IC50 = 8.9 nM 8.05 Antiproliferative activity against human CEM cells after 2 days by coulter count... 20579891
FM3A IC50 = 27.0 nM 7.57 Antiproliferative activity against mouse FM3A cells after 2 days by coulter coun... 20579891
FM3A IC50 = 27.0 nM 7.57 Antiproliferative activity against mouse FM3A cells 18260616
FM3A IC50 = 27.0 nM 7.57 Antiproliferative effect against mouse FM3A cells after 2 days 17419607
NON-PROTEIN TARGET IC50 = 33.0 nM 7.48 Antiproliferative effect against mouse L210 cells after 2 days 17419607
L1210 IC50 = 33.0 nM 7.48 Antiproliferative activity against mouse L1210 cells 18260616
L1210 IC50 = 33.0 nM 7.48 Antiproliferative activity against mouse L1210 cells after 2 days by coulter cou... 20579891
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of bovine brain tubulin polymerization 17419607
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of bovine tubulin polymerization after 20 mins 18260616
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetry ... 20579891
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 24164557
Unchecked IC50 = 39000.0 nM 4.41 Displacement of [3H]colchicine from bovine brain tubulin at 1 uM 17419607

Literature References

PubMed DOI Target Context # Activities
20579891 10.1016/j.bmc.2010.05.068 Unchecked 3
17419607 10.1021/jm070050f NON-PROTEIN TARGET 2
24164557 10.1021/jm4013938 Tubulin 2
17419607 10.1021/jm070050f Unchecked 2
17419607 10.1021/jm070050f K562 2
18260616 10.1021/jm7011547 Unchecked 2
24164557 10.1021/jm4013938 Unchecked 1
20579891 10.1016/j.bmc.2010.05.068 HeLa 1
20579891 10.1016/j.bmc.2010.05.068 CCRF-CEM 1
20579891 10.1016/j.bmc.2010.05.068 NON-PROTEIN TARGET 1
20579891 10.1016/j.bmc.2010.05.068 FM3A 1
20579891 10.1016/j.bmc.2010.05.068 L1210 1
18260616 10.1021/jm7011547 FM3A 1
18260616 10.1021/jm7011547 CCRF-CEM 1
18260616 10.1021/jm7011547 NON-PROTEIN TARGET 1
18260616 10.1021/jm7011547 L1210 1
17419607 10.1021/jm070050f CCRF-CEM 1
17419607 10.1021/jm070050f FM3A 1

Data from ChEMBL 36 via Core Engine