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Compound Detail

CHEMBL4441293

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COc1ccc(-c2c(OC)c(O)c(-c3ccc(OC)cc3)c3sc(CO)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441293
Phase Preclinical
Structure Type MOL
InChI Key QTAZRAUBEWBCHH-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.85
ALogP
7
HBA
2
HBD
81.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5S
MW 423.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.23

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC1954
CHEMBL1075459
 IC50 7.0 7.0 100.0 1
HL-60
CHEMBL383
 IC50 6.42 6.42 380.0 1
NCI-H2228
CHEMBL1075536
 IC50 5.77 5.77 1700.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.55 5.55 2800.0 1
MV4-11
CHEMBL613835
 IC50 5.4 5.4 4000.0 1
A-431
CHEMBL614069
 IC50 5.34 5.34 4600.0 1
143B
CHEMBL614508
 IC50 5.26 5.26 5500.0 1
BT-474
CHEMBL614529
 IC50 5.22 5.22 6000.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7800.0 1
K562
CHEMBL385
 IC50 5.05 5.05 9000.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC1954 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCC1954 cells measured after 72 hrs by Celltiter-Glo ... 31820976
HL-60 IC50 = 380.0 nM 6.42 Cytotoxicity against human HL60 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
NCI-H2228 IC50 = 1700.0 nM 5.77 Cytotoxicity against human NCI-H2228 cells measured after 72 hrs by Celltiter-Gl... 31820976
MDA-MB-468 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MDA-MB-468 cells measured after 72 hrs by Celltiter-G... 31820976
MV4-11 IC50 = 4000.0 nM 5.4 Cytotoxicity against human MV4-11 cells measured after 72 hrs by Celltiter-Glo a... 31820976
A-431 IC50 = 4600.0 nM 5.34 Cytotoxicity against human A431 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
143B IC50 = 5500.0 nM 5.26 Cytotoxicity against human 143B cells measured after 72 hrs by Celltiter-Glo ass... 31820976
BT-474 IC50 = 6000.0 nM 5.22 Cytotoxicity against human BT474 cells measured after 72 hrs by Celltiter-Glo as... 31820976
A549 IC50 = 7800.0 nM 5.11 Cytotoxicity against human A549 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
K562 IC50 = 9000.0 nM 5.05 Cytotoxicity against human K562 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
MCF7 IC50 = 18000.0 nM 4.75 Cytotoxicity against human MCF7 cells measured after 72 hrs by Celltiter-Glo ass... 31820976

Literature References

PubMed DOI Target Context # Activities
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1975 1
31820976 10.1021/acs.jnatprod.9b00963 Hep 3B2 1
31820976 10.1021/acs.jnatprod.9b00963 HCT-116 1
31820976 10.1021/acs.jnatprod.9b00963 Unchecked 1
31820976 10.1021/acs.jnatprod.9b00963 DU-145 1
31820976 10.1021/acs.jnatprod.9b00963 MKN-45 1
31820976 10.1021/acs.jnatprod.9b00963 MCF7 1
31820976 10.1021/acs.jnatprod.9b00963 HCC1954 1
31820976 10.1021/acs.jnatprod.9b00963 U-251 1
31820976 10.1021/acs.jnatprod.9b00963 A-431 1
31820976 10.1021/acs.jnatprod.9b00963 HL-60 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-N87 1
31820976 10.1021/acs.jnatprod.9b00963 MDA-MB-468 1
31820976 10.1021/acs.jnatprod.9b00963 B16-F10 1
31820976 10.1021/acs.jnatprod.9b00963 HuCCT-1 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1299 1
31820976 10.1021/acs.jnatprod.9b00963 BT-474 1
31820976 10.1021/acs.jnatprod.9b00963 A549 1
31820976 10.1021/acs.jnatprod.9b00963 K562 1
31820976 10.1021/acs.jnatprod.9b00963 MV4-11 1

Data from ChEMBL 36 via Core Engine