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Compound Detail

CHEMBL392633

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COc1ccc(S(=O)(=O)Oc2c3ccccc3cc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392633
Phase Preclinical
Structure Type MOL
InChI Key QHVGWZZGHVIVRR-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.77
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.39
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 C21H16O4S
MW 364.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 14 meas. best 7.05
EC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.05 7.05 90.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.87 6.87 135.0 1
SK-OV-3
CHEMBL614925
 IC50 6.6 6.6 250.0 1
P388
CHEMBL389
 IC50 6.57 6.495 270.0 2
RKO
CHEMBL614879
 IC50 6.55 6.55 280.0 1
SF-268
CHEMBL613977
 IC50 6.47 6.47 340.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.44 6.41 360.0 3
L1210
CHEMBL386
 IC50 6.34 6.305 460.0 2
Tubulin
CHEMBL2095182
 IC50 6.25 6.25 560.0 1
NCI-H460
CHEMBL396
 IC50 6.19 6.19 640.0 1
Tubulin
CHEMBL2111354
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 90.0 nM 7.05 Antiproliferative activity against human K562 cells after 48 hrs 17973361
Molecular identity unknown EC50 = 135.0 nM 6.87 Cell cycle arrest in KB/HeLa cells assessed as accumulation at G2/M phase after ... 17973361
SK-OV-3 IC50 = 250.0 nM 6.6 Cytotoxicity against human SKOV3 cells after 48 hrs by XTT assay 17973361
P388 IC50 = 270.0 nM 6.57 Antiproliferative activity against mouse adriamycin-resistant P388 cells after 4... 17973361
RKO IC50 = 280.0 nM 6.55 Cytotoxicity against human RKO cells after 48 hrs by XTT assay 17973361
SF-268 IC50 = 340.0 nM 6.47 Cytotoxicity against human SF268 cells after 48 hrs by XTT assay 17973361
NON-PROTEIN TARGET IC50 = 360.0 nM 6.44 Antiproliferative activity against rat multidrug-resistant L12 cells after 48 hr... 17973361
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Cytotoxicity against human KB/HeLa cells after 48 hrs by XTT assay 17973361
P388 IC50 = 380.0 nM 6.42 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 17973361
NON-PROTEIN TARGET IC50 = 440.0 nM 6.36 Antiproliferative activity against rat L12 cells after 48 hrs by XTT assay 17973361
L1210 IC50 = 460.0 nM 6.34 Antiproliferative activity against mouse vincristine-resistant L1210 cells after... 17973361
L1210 IC50 = 540.0 nM 6.27 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 17973361
Tubulin IC50 = 560.0 nM 6.25 Displacement of [3H]colchicine from biotinylated tubulin by scintillation proxim... 17973361
NCI-H460 IC50 = 640.0 nM 6.19 Cytotoxicity against human NCI-H460 cells after 48 hrs by XTT assay 17973361
Tubulin IC50 = 1200.0 nM 5.92 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 L1210 2
17973361 10.1021/jm0708984 P388 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