Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL238102

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238102
Phase Preclinical
Structure Type MOL
InChI Key GWCHSYZYZXTAEP-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.83
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.48
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 C19H14O4S2
MW 370.45
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

IC50 14 meas. best 7.22
EC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.22 7.22 60.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.9 6.9 125.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.77 6.7467 170.0 3
P388
CHEMBL389
 IC50 6.75 6.75 180.0 2
RKO
CHEMBL614879
 IC50 6.75 6.75 180.0 1
L1210
CHEMBL386
 IC50 6.72 6.71 190.0 2
NCI-H460
CHEMBL396
 IC50 6.68 6.68 210.0 1
SK-OV-3
CHEMBL614925
 IC50 6.68 6.68 210.0 1
SF-268
CHEMBL613977
 IC50 6.58 6.58 260.0 1
Tubulin
CHEMBL2095182
 IC50 6.29 6.29 510.0 1
Tubulin
CHEMBL2111354
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 60.0 nM 7.22 Antiproliferative activity against human K562 cells after 48 hrs 17973361
Molecular identity unknown EC50 = 125.0 nM 6.9 Cell cycle arrest in KB/HeLa cells assessed as accumulation at G2/M phase after ... 17973361
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Antiproliferative activity against rat L12 cells after 48 hrs by XTT assay 17973361
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Cytotoxicity against human KB/HeLa cells after 48 hrs by XTT assay 17973361
RKO IC50 = 180.0 nM 6.75 Cytotoxicity against human RKO cells after 48 hrs by XTT assay 17973361
P388 IC50 = 180.0 nM 6.75 Antiproliferative activity against mouse adriamycin-resistant P388 cells after 4... 17973361
P388 IC50 = 180.0 nM 6.75 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 17973361
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against rat multidrug-resistant L12 cells after 48 hr... 17973361
L1210 IC50 = 190.0 nM 6.72 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 17973361
L1210 IC50 = 200.0 nM 6.7 Antiproliferative activity against mouse vincristine-resistant L1210 cells after... 17973361
SK-OV-3 IC50 = 210.0 nM 6.68 Cytotoxicity against human SKOV3 cells after 48 hrs by XTT assay 17973361
NCI-H460 IC50 = 210.0 nM 6.68 Cytotoxicity against human NCI-H460 cells after 48 hrs by XTT assay 17973361
SF-268 IC50 = 260.0 nM 6.58 Cytotoxicity against human SF268 cells after 48 hrs by XTT assay 17973361
Tubulin IC50 = 510.0 nM 6.29 Displacement of [3H]colchicine from biotinylated tubulin by scintillation proxim... 17973361
Tubulin IC50 = 910.0 nM 6.04 Inhibition of porcine brain tubulin polymerization 17973361

Literature References

PubMed DOI Target Context # Activities
17973361 10.1021/jm0708984 Molecular identity unknown 28
17973361 10.1021/jm0708984 NON-PROTEIN TARGET 3
17973361 10.1021/jm0708984 Tubulin 2
17973361 10.1021/jm0708984 RKO 2
17973361 10.1021/jm0708984 P388 2
17973361 10.1021/jm0708984 L1210 2
17973361 10.1021/jm0708984 K562 1
17973361 10.1021/jm0708984 SK-OV-3 1
17973361 10.1021/jm0708984 SF-268 1
17973361 10.1021/jm0708984 NCI-H460 1

Data from ChEMBL 36 via Core Engine