Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL43469

ASARININ
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43469
Name ASARININ
Phase Preclinical
Structure Type MOL
InChI Key PEYUIKBAABKQKQ-WZBLMQSHSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.22
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.75

Activity Summary

IC50 2 meas. best 6.7
Ki 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 6.7 6.7 200.0 1
Cytochrome P450 2C9
CHEMBL3397
 Ki 5.17 5.17 6800.0 1
Unchecked
CHEMBL612545
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 200.0 nM 6.7 Cytotoxicity against murine 3T3 cells by MTT assay 17253847
Cytochrome P450 2C9 Ki = 6800.0 nM 5.17 Mechanism-based inhibition of recombinant human CYP2C9 expressed in microsomes i... 22752007
Unchecked IC50 = 7100.0 nM 5.15 Inhibition of TNFalpha-induced NFkappaB transcriptional activity in human HepG2 ... 22381047

Literature References

PubMed DOI Target Context # Activities
22752007 10.1124/dmd.112.045906 Liver microsome 12
22752007 10.1124/dmd.112.045906 Cytochrome P450 2C9 11
37355024 10.1016/j.bmcl.2023.129386 Unchecked 9
22752007 10.1124/dmd.112.045906 Cytochrome P450 1A2 6
- 10.1016/0960-894X(95)00272-U Nucleic Acid 6
22381047 10.1016/j.bmcl.2012.01.136 Unchecked 5
22752007 10.1124/dmd.112.045906 ADMET 4
22752007 10.1124/dmd.112.045906 Cytochrome P450 2C19 3
22752007 10.1124/dmd.112.045906 Cytochrome P450 3A4 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
22381047 10.1016/j.bmcl.2012.01.136 HepG2 1
21345685 10.1016/j.bmc.2011.01.059 Nuclear factor erythroid 2-related factor 2 1
22752007 10.1124/dmd.112.045906 Cytochrome P450 2E1 1
22752007 10.1124/dmd.112.045906 Cytochrome P450 2D6 1
29043803 10.1021/acs.jnatprod.6b01052 HL 1
17253847 10.1021/np060479u NIH3T3 1

Data from ChEMBL 36 via Core Engine