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Compound Detail

CHEMBL2387036

DIHYDRO-12-HYDROXY-2,2-DIMETHYL-2H,6H-PYRANO[3,2-B]XANTHEN-6-ONE
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CC1(C)CCc2cc3c(=O)c4ccccc4oc3c(O)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387036
Name DIHYDRO-12-HYDROXY-2,2-DIMETHYL-2H,6H-PYRANO[3,2-B]XANTHEN-6-ONE
Phase Preclinical
Structure Type MOL
InChI Key MLFQPQKMYSPJGK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.76
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O4
MW 296.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.23

Activity Summary

IC50 10 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.22 5.22 6000.0 2
MCF7
CHEMBL387
 IC50 4.92 4.92 11890.0 1
MDA-MB-231
CHEMBL400
 IC50 4.92 4.575 12120.0 2
K562
CHEMBL385
 IC50 4.72 4.64 19140.0 2
HepG2
CHEMBL395
 IC50 4.67 4.53 21250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HL60 cells after 24 to 72 hrs by trypan blue exclusio... 23623253
HL-60 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HL60 cells 24113365
MDA-MB-231 IC50 = 12120.0 nM 4.92 Antiproliferative activity against human MDA-MB-231 cells co-treated with DMXAA ... 29129511
MCF7 IC50 = 11890.0 nM 4.92 Antiproliferative activity against human MCF7 cells co-treated with DMXAA at 1:1... 29129511
K562 IC50 = 19140.0 nM 4.72 Antiproliferative activity against human K562 cells co-treated with DMXAA at 1:1... 29129511
HepG2 IC50 = 21250.0 nM 4.67 Antiproliferative activity against human HepG2 cells co-treated with DMXAA at 1:... 29129511
K562 IC50 = 27820.0 nM 4.56 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 29129511
HepG2 IC50 = 40310.0 nM 4.39 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 29129511
MDA-MB-231 IC50 = 59320.0 nM 4.23 Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as... 29129511

Literature References

PubMed DOI Target Context # Activities
29129511 10.1016/j.ejmech.2017.10.074 HepG2 20
- 10.1007/s00044-011-9562-z MCF7 6
- 10.1007/s00044-011-9562-z MDA-MB-231 3
- 10.1007/s00044-012-0203-y Caco-2 3
23623253 10.1016/j.bmc.2013.03.079 No relevant target 3
29129511 10.1016/j.ejmech.2017.10.074 Tumour suppressor p53/oncoprotein Mdm2 2
29129511 10.1016/j.ejmech.2017.10.074 K562 2
29129511 10.1016/j.ejmech.2017.10.074 MCF7 2
29129511 10.1016/j.ejmech.2017.10.074 MDA-MB-231 2
23623253 10.1016/j.bmc.2013.03.079 HL-60 2
23623253 10.1016/j.bmc.2013.03.079 NON-PROTEIN TARGET 1
23623253 10.1016/j.bmc.2013.03.079 MCF7 1
24113365 10.1016/j.ejmech.2013.09.012 HL-60 1
23623253 10.1016/j.bmc.2013.03.079 NCI-H460 1
- 10.1007/s00044-012-0203-y ATP-dependent translocase ABCB1 1
- 10.1007/s00044-012-0203-y Unchecked 1
- 10.1007/s00044-011-9562-z NCI-H460 1

Data from ChEMBL 36 via Core Engine