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Compound Detail

CHEMBL219102

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COc1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219102
Phase Preclinical
Structure Type MOL
InChI Key QKNHIXATTPOZEF-SXGWCWSVSA-N
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
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 -0.08

Activity Summary

IC50 13 meas. best 7.52
EC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RKO
CHEMBL614879
 IC50 7.52 7.52 30.0 1
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 7.095 50.0 2
P388
CHEMBL389
 IC50 7.3 6.98 50.0 2
NCI-H460
CHEMBL396
 IC50 7.3 7.3 50.0 1
SF-268
CHEMBL613977
 IC50 7.16 7.16 70.0 1
SK-OV-3
CHEMBL614925
 IC50 7.16 7.16 70.0 1
Molecular identity unknown
CHEMBL612546
 EC50 7.01 7.01 98.0 1
MDR
CHEMBL614125
 IC50 6.77 6.77 170.0 1
L1210
CHEMBL386
 IC50 6.47 6.32 340.0 2
Tubulin
CHEMBL2111354
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RKO IC50 = 30.0 nM 7.52 Antiproliferative activity against RKO cells by XTT assay after 48 hrs 17181164
K562 IC50 = 50.0 nM 7.3 Antiproliferative activity against human K562 cell line 17181164
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against KB/HeLa cells by XTT assay after 48 hrs 17181164
NCI-H460 IC50 = 50.0 nM 7.3 Antiproliferative activity against NCI-H460 cells by XTT assay after 48 hrs 17181164
P388 IC50 = 50.0 nM 7.3 Antiproliferative activity against P388 cells by XTT assay after 48 hrs 17181164
SK-OV-3 IC50 = 70.0 nM 7.16 Antiproliferative activity against SKOV3 cells by XTT assay after 48 hrs 17181164
SF-268 IC50 = 70.0 nM 7.16 Antiproliferative activity against SF268 cells by XTT assay after 48 hrs 17181164
Molecular identity unknown EC50 = 98.0 nM 7.01 Cell cycle arrest in KB/HeLa cells by accumulation at G2/M phase 17181164
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against LT12 cells by XTT assay after 48 hrs 17181164
MDR IC50 = 170.0 nM 6.77 Antiproliferative activity against LT12 MDR cells by XTT assay after 48 hrs 17181164
P388 IC50 = 220.0 nM 6.66 Antiproliferative activity against P388 ADR cells by XTT assay after 48 hrs 17181164
L1210 IC50 = 340.0 nM 6.47 Antiproliferative activity against L1210 cells by XTT assay after 48 hrs 17181164
Tubulin IC50 = 380.0 nM 6.42 Inhibition of tubulin polymerization in porcine brain 17181164
L1210 IC50 = 680.0 nM 6.17 Antiproliferative activity against L1210 VCR cells by XTT assay after 48 hrs 17181164

Literature References

PubMed DOI Target Context # Activities
17181164 10.1021/jm0605031 Molecular identity unknown 25
17181164 10.1021/jm0605031 K562 4
17181164 10.1021/jm0605031 P388 4
17181164 10.1021/jm0605031 Tubulin 3
17181164 10.1021/jm0605031 Mus musculus 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 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