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Compound Detail

CHEMBL452722

HISPOLON
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CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452722
Name HISPOLON
Phase Preclinical
Structure Type MOL
InChI Key QDVIEIMMEUCFMW-QXYPORFMSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

220.2
MW (Da)
2.14
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12O4
MW 220.22
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.49

Activity Summary

IC50 16 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.6 6.35 25.0 2
Bel-7402
CHEMBL614279
 IC50 7.42 7.42 38.0 1
A549
CHEMBL392
 IC50 6.74 6.74 183.0 1
HCT-8
CHEMBL613510
 IC50 6.7 6.7 199.0 1
BGC-823
CHEMBL614526
 IC50 6.69 6.69 205.0 1
KETR3
CHEMBL614637
 IC50 6.69 6.69 206.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 5.0833 5200.0 3
HEK293
CHEMBL614818
 IC50 5.14 5.08 7300.0 2
DU-145
CHEMBL613508
 IC50 4.54 4.54 28600.0 1
MDA-MB-231
CHEMBL400
 IC50 4.49 4.49 32200.0 1
MDCK
CHEMBL614068
 IC50 4.44 4.44 36200.0 1
ADMET
CHEMBL612558
 IC50 4.29 4.29 51200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25.0 nM 7.6 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15165144
Bel-7402 IC50 = 38.0 nM 7.42 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 15165144
A549 IC50 = 183.0 nM 6.74 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 15165144
HCT-8 IC50 = 199.0 nM 6.7 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 15165144
BGC-823 IC50 = 205.0 nM 6.69 Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay 15165144
KETR3 IC50 = 206.0 nM 6.69 Cytotoxicity against human Ketr3 cells after 96 hrs by MTT assay 15165144
NON-PROTEIN TARGET IC50 = 5200.0 nM 5.28 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 7300.0 nM 5.14 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
MCF7 IC50 = 7900.0 nM 5.1 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 8400.0 nM 5.08 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 9600.0 nM 5.02 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 12900.0 nM 4.89 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 28600.0 nM 4.54 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 32200.0 nM 4.49 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 36200.0 nM 4.44 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 51200.0 nM 4.29 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364

Literature References

PubMed DOI Target Context # Activities
22967007 10.1021/np3002145 Focal adhesion kinase 1 11
22967007 10.1021/np3002145 A10 8
22967007 10.1021/np3002145 Rattus norvegicus 3
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 HEK293 3
15165144 10.1021/np030505d A549 1
15165144 10.1021/np030505d BGC-823 1
15165144 10.1021/np030505d MCF7 1
15165144 10.1021/np030505d Bel-7402 1
15165144 10.1021/np030505d KETR3 1
15165144 10.1021/np030505d HCT-8 1
25842364 10.1016/j.bmc.2015.03.002 DU-145 1
25842364 10.1016/j.bmc.2015.03.002 MCF7 1
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 1
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1

Data from ChEMBL 36 via Core Engine