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Compound Detail

CHEMBL227987

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COc1ccc2c(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227987
Phase Preclinical
Structure Type MOL
InChI Key ABIXMLNUHONAFT-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
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 -0.61

Activity Summary

IC50 16 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.11 8.11 7.7 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.8525 10.0 4
L1210
CHEMBL386
 IC50 7.41 7.41 39.0 2
FM3A
CHEMBL614297
 IC50 7.34 7.34 46.0 3
Unchecked
CHEMBL612545
 IC50 5.89 5.4725 1300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 7.7 nM 8.11 Antiproliferative effect against human CEM cells after 3 days 17419607
CCRF-CEM IC50 = 7.7 nM 8.11 Antiproliferative activity against human CEM cells after 2 days 18755591
CCRF-CEM IC50 = 7.7 nM 8.11 Antiproliferative activity against human CEM cells after 2 days by coulter count... 20579891
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative effect against human Molt4/C8 cells after 3 days 17419607
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human Molt4/C8 cells after 2 days 18755591
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human Molt4/C8 cells after 2 days by coulter ... 20579891
NON-PROTEIN TARGET IC50 = 39.0 nM 7.41 Antiproliferative effect against mouse L210 cells after 2 days 17419607
L1210 IC50 = 39.0 nM 7.41 Antiproliferative activity against mouse L1210 cells after 2 days 18755591
L1210 IC50 = 39.0 nM 7.41 Antiproliferative activity against mouse L1210 cells after 2 days by coulter cou... 20579891
FM3A IC50 = 46.0 nM 7.34 Antiproliferative effect against mouse FM3A cells after 2 days 17419607
FM3A IC50 = 46.0 nM 7.34 Antiproliferative activity against mouse FM3A cells after 2 days 18755591
FM3A IC50 = 46.0 nM 7.34 Antiproliferative activity against mouse FM3A cells after 2 days by coulter coun... 20579891
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of bovine brain tubulin polymerization 17419607
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of bovine brain tubulin polymerization for 20 mins by turbidimetry 18755591
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetry ... 20579891
Unchecked IC50 = 60000.0 nM 4.22 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
17419607 10.1021/jm070050f Unchecked 2
17419607 10.1021/jm070050f K562 2
18755591 10.1016/j.bmc.2008.08.029 Unchecked 2
17419607 10.1021/jm070050f FM3A 1
17419607 10.1021/jm070050f CCRF-CEM 1
18755591 10.1016/j.bmc.2008.08.029 L1210 1
18755591 10.1016/j.bmc.2008.08.029 FM3A 1
18755591 10.1016/j.bmc.2008.08.029 NON-PROTEIN TARGET 1
18755591 10.1016/j.bmc.2008.08.029 CCRF-CEM 1
20579891 10.1016/j.bmc.2010.05.068 L1210 1
20579891 10.1016/j.bmc.2010.05.068 FM3A 1
20579891 10.1016/j.bmc.2010.05.068 NON-PROTEIN TARGET 1
20579891 10.1016/j.bmc.2010.05.068 CCRF-CEM 1
20579891 10.1016/j.bmc.2010.05.068 HeLa 1

Data from ChEMBL 36 via Core Engine