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Compound Detail

CHEMBL275391

CHRYSIN DIMETHYL ETHER
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COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275391
Name CHRYSIN DIMETHYL ETHER
Phase Preclinical
Structure Type MOL
InChI Key JRFZSUMZAUHNSL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
28
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.48
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.74
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 C17H14O4
MW 282.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.66

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.7 5.7 2000.0 1
SGC-7901
CHEMBL614909
 IC50 5.43 5.43 3700.0 1
RAW264.7
CHEMBL612557
 IC50 5.13 4.5967 7430.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.04 5.0 9200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1.9 ug.hr/g Rattus norvegicus
AUC 1.91 ug.hr/g Rattus norvegicus
AUC 2.17 ug.hr/g Rattus norvegicus
AUC 2.51 ug.hr/g Rattus norvegicus
AUC 8.6 ug.hr/g Rattus norvegicus
AUC 233480.0 ng.hr.mL-1 Rattus norvegicus
AUC 7010.0 ng.hr.mL-1 Rattus norvegicus
CL 7.98 ml/hr Rattus norvegicus
CL 367.28 ml/hr Rattus norvegicus
Cmax 0.91 ug/g Rattus norvegicus
Cmax 0.96 ug/g Rattus norvegicus
Cmax 2.0 ug/g Rattus norvegicus
Cmax 1.33 ug/g Rattus norvegicus
Cmax 3.85 ug/g Rattus norvegicus
Cmax 2763.02 nM Rattus norvegicus
F 2.1 % Rattus norvegicus
ka 8.69 /hr Rattus norvegicus
Ke 0.32 /hr Rattus norvegicus
Ke 0.13 /hr Rattus norvegicus
T1/2 3.75 hr Rattus norvegicus
T1/2 5.85 hr Rattus norvegicus
Tmax 2.86 hr Rattus norvegicus
Tmax 3.14 hr Rattus norvegicus
Tmax 1.2 hr Rattus norvegicus
Tmax 3.43 hr Rattus norvegicus
Tmax 2.57 hr Rattus norvegicus
Tmax 0.76 hr Rattus norvegicus
Vd 2957.53 ml Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2000.0 nM 5.7 In vitro inhibitory concentration required against human colorectal adenocarcino... 12617913
SGC-7901 IC50 = 3700.0 nM 5.43 In vitro inhibitory concentration required against human gastric adenocarcinoma ... 12617913
RAW264.7 IC50 = 7430.0 nM 5.13 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28408221
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 9200.0 nM 5.04 Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining 21354800
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 11000.0 nM 4.96 Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining 21354800
RAW264.7 IC50 = 33170.0 nM 4.48 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28408221
RAW264.7 IC50 = 65590.0 nM 4.18 Cytotoxicity against mouse RAW264.7 cells by MTT assay 28408221

Literature References

PubMed DOI Target Context # Activities
22961680 10.1124/dmd.112.047142 ADMET 13
22961680 10.1124/dmd.112.047142 Rattus norvegicus 13
28408221 10.1016/j.bmcl.2017.03.057 RAW264.7 5
21493073 10.1016/j.bmc.2011.03.040 3T3-L1 5
22961680 10.1124/dmd.112.047142 Kidney 3
22961680 10.1124/dmd.112.047142 Lung 3
22961680 10.1124/dmd.112.047142 Brain 3
33038547 10.1016/j.bmcl.2020.127606 Unchecked 3
22961680 10.1124/dmd.112.047142 Liver 3
10206552 10.1016/s0960-894x(99)00092-x Mus musculus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21354800 10.1016/j.bmc.2010.12.043 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
28049590 10.1016/j.bmcl.2016.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 2
21354800 10.1016/j.bmc.2010.12.043 MCF7 1
21354800 10.1016/j.bmc.2010.12.043 Unchecked 1
20362442 10.1016/j.bmcl.2010.03.054 Vero 1
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 1
14684314 10.1016/j.bmcl.2003.10.029 WISH 1
11170636 10.1021/jm0004190 Staphylococcus aureus 1
10206552 10.1016/s0960-894x(99)00092-x Unchecked 1

Data from ChEMBL 36 via Core Engine