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Compound Detail

CHEMBL153629

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C=C1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153629
Phase Preclinical
Structure Type MOL
InChI Key FUYPJTCITNJHCZ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.03
ALogP
5
HBA
0
HBD
44.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O4S
MW 356.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.84

Activity Summary

IC50 9 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-7951
CHEMBL612447
 IC50 10.08 10.08 0.1 1
TE-671
CHEMBL615012
 IC50 10.08 10.08 0.1 1
P388
CHEMBL389
 IC50 7.66 7.66 22.0 1
KB
CHEMBL398
 IC50 6.85 6.85 140.0 1
HCT-8
CHEMBL613510
 IC50 6.8 6.8 160.0 1
A549
CHEMBL392
 IC50 6.6 6.6 252.0 1
Tubulin
CHEMBL2094134
 IC50 5.62 5.585 2400.0 2
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-7951 IC50 = 0.084 nM 10.08 Antiproliferative activity against human RPMI-7951 cells incubated for 36 hrs 32432867
TE-671 IC50 = 0.084 nM 10.08 Antiproliferative activity against human TE-671 cells incubated for 36 hrs 32432867
P388 IC50 = 22.0 nM 7.66 Antiproliferative activity against mouse P388 cells incubated for 36 hrs 32432867
KB IC50 = 140.0 nM 6.85 Antiproliferative activity against human KB cells incubated for 36 hrs 32432867
HCT-8 IC50 = 160.0 nM 6.8 Antiproliferative activity against human HCT-8 cells incubated for 36 hrs 32432867
A549 IC50 = 252.0 nM 6.6 Antiproliferative activity against human A549 cells incubated for 36 hrs 32432867
Tubulin IC50 = 2400.0 nM 5.62 Inhibition of tubulin polymerization with preincubation for 15 minutes at 37 deg... 8496935
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 32432867
Tubulin IC50 = 2800.0 nM 5.55 Evaluated for the inhibition of tubulin polymerization without pre-incubation 8496935

Literature References

PubMed DOI Target Context # Activities
8496935 10.1021/jm00057a004 Tubulin 3
32432867 10.1021/acs.jmedchem.0c00222 Unchecked 2
8496935 10.1021/jm00057a004 KB 1
8496935 10.1021/jm00057a004 A549 1
8496935 10.1021/jm00057a004 HCT-8 1
8496935 10.1021/jm00057a004 P388 1
8496935 10.1021/jm00057a004 RPMI-7951 1
8496935 10.1021/jm00057a004 TE-671 1
8496935 10.1021/jm00057a004 Tubulin beta chain 1
32432867 10.1021/acs.jmedchem.0c00222 KB 1
32432867 10.1021/acs.jmedchem.0c00222 P388 1
32432867 10.1021/acs.jmedchem.0c00222 A549 1
32432867 10.1021/acs.jmedchem.0c00222 RPMI-7951 1
32432867 10.1021/acs.jmedchem.0c00222 HCT-8 1
32432867 10.1021/acs.jmedchem.0c00222 TE-671 1

Data from ChEMBL 36 via Core Engine