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Compound Detail

CHEMBL379867

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COc1cc(C(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379867
Phase Preclinical
Structure Type MOL
InChI Key VLEAPSVRKUDCRE-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.25
ALogP
6
HBA
1
HBD
70.8
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 C20H19NO4S
MW 369.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.6 8.26 2.5 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.54 8.36 2.9 3
K562
CHEMBL385
 IC50 8.43 8.43 3.8 1
HeLa
CHEMBL399
 IC50 7.92 7.92 12.0 1
Tubulin
CHEMBL2095182
 IC50 5.89 5.89 1300.0 1
Tubulin
CHEMBL2094134
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2.52 nM 8.6 Antiproliferative activity against mouse L1210 cell line 16789746
NON-PROTEIN TARGET IC50 = 2.9 nM 8.54 Antiproliferative activity against human CEM/0 cells assessed as inhibition of c... 21146985
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Antiproliferative activity against human Molt4/C8 cells assessed as inhibition o... 21146985
K562 IC50 = 3.75 nM 8.43 Antiproliferative activity against human K562 cell line 16789746
NON-PROTEIN TARGET IC50 = 9.6 nM 8.02 Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ... 21146985
L1210 IC50 = 12.0 nM 7.92 Antiproliferative activity against mouse L1210 cells assessed as inhibition of c... 21146985
HeLa IC50 = 12.0 nM 7.92 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21146985
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of tubulin polymerization 17034150
Tubulin IC50 = 1900.0 nM 5.72 Inhibition of tubulin polymerization in bovine brain by tubulin assembly assay 16789746
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of tubulin polymerization assessed as protein assembly after 20 mins ... 21146985

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e K562 5
21146985 10.1016/j.bmcl.2010.11.083 NON-PROTEIN TARGET 3
21146985 10.1016/j.bmcl.2010.11.083 Unchecked 3
16789746 10.1021/jm060355e Tubulin 2
17034150 10.1021/jm060804a Tubulin 2
16789746 10.1021/jm060355e L1210 1
21146985 10.1016/j.bmcl.2010.11.083 L1210 1
21146985 10.1016/j.bmcl.2010.11.083 HeLa 1

Data from ChEMBL 36 via Core Engine