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Compound Detail

CHEMBL219439

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COc1ccc(/C=C2/c3ccccc3C(=O)c3ccsc32)c(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219439
Phase Preclinical
Structure Type MOL
InChI Key DDFFQCIBYFCFAV-WJDWOHSUSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.60
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
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 3
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

IC50 13 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RKO
CHEMBL614879
 IC50 7.4 7.4 40.0 1
SK-OV-3
CHEMBL614925
 IC50 7.4 7.4 40.0 1
SF-268
CHEMBL613977
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.1 7.1 80.0 1
L1210
CHEMBL386
 IC50 6.89 6.83 130.0 2
P388
CHEMBL389
 IC50 6.85 6.825 140.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.75 6.735 180.0 2
MDR
CHEMBL614125
 IC50 6.72 6.72 190.0 1
NCI-H460
CHEMBL396
 IC50 6.55 6.55 280.0 1
Tubulin
CHEMBL2111354
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 40.0 nM 7.4 Antiproliferative activity against SKOV3 cells by XTT assay after 48 hrs 17181164
RKO IC50 = 40.0 nM 7.4 Antiproliferative activity against RKO cells by XTT assay after 48 hrs 17181164
SF-268 IC50 = 50.0 nM 7.3 Antiproliferative activity against SF268 cells by XTT assay after 48 hrs 17181164
K562 IC50 = 80.0 nM 7.1 Antiproliferative activity against human K562 cell line 17181164
L1210 IC50 = 130.0 nM 6.89 Antiproliferative activity against L1210 cells by XTT assay after 48 hrs 17181164
P388 IC50 = 140.0 nM 6.85 Antiproliferative activity against P388 cells by XTT assay after 48 hrs 17181164
P388 IC50 = 160.0 nM 6.8 Antiproliferative activity against P388 ADR cells by XTT assay after 48 hrs 17181164
L1210 IC50 = 170.0 nM 6.77 Antiproliferative activity against L1210 VCR cells by XTT assay after 48 hrs 17181164
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against LT12 cells by XTT assay after 48 hrs 17181164
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against KB/HeLa cells by XTT assay after 48 hrs 17181164
MDR IC50 = 190.0 nM 6.72 Antiproliferative activity against LT12 MDR cells by XTT assay after 48 hrs 17181164
NCI-H460 IC50 = 280.0 nM 6.55 Antiproliferative activity against NCI-H460 cells by XTT assay after 48 hrs 17181164
Tubulin IC50 = 500.0 nM 6.3 Inhibition of tubulin polymerization in porcine brain 17181164

Literature References

PubMed DOI Target Context # Activities
17181164 10.1021/jm0605031 Tubulin 3
17181164 10.1021/jm0605031 NON-PROTEIN TARGET 2
17181164 10.1021/jm0605031 RKO 2
17181164 10.1021/jm0605031 L1210 2
17181164 10.1021/jm0605031 P388 2
17181164 10.1021/jm0605031 K562 1
17181164 10.1021/jm0605031 SK-OV-3 1
17181164 10.1021/jm0605031 SF-268 1
17181164 10.1021/jm0605031 NCI-H460 1
17181164 10.1021/jm0605031 MDR 1

Data from ChEMBL 36 via Core Engine