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Compound Detail

CHEMBL1613209

CEAROIN
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COc1cc(O)c(C(=O)c2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1613209
Name CEAROIN
Phase Preclinical
Structure Type MOL
InChI Key NFJVELXCUBWAFL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
2.34
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.64
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 C14H12O4
MW 244.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.37

Activity Summary

IC50 3 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 4.81 4.81 15400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.49 4.49 32210.0 1
KB
CHEMBL398
 IC50 4.45 4.45 35330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 15400.0 nM 4.81 Inhibition of LPS-induced NO production in mouse J774.1 cells after 24 hrs by Gr... 15974608
NON-PROTEIN TARGET IC50 = 32210.0 nM 4.49 Cytotoxicity against human KBVIN cells 21784631
KB IC50 = 35330.0 nM 4.45 Cytotoxicity against human KB cells 21784631

Literature References

PubMed DOI Target Context # Activities
21784631 10.1016/j.bmcl.2011.06.036 NON-PROTEIN TARGET 2
15974608 10.1021/np050009k J774.1 1
21784631 10.1016/j.bmcl.2011.06.036 A549 1
21784631 10.1016/j.bmcl.2011.06.036 DU-145 1
21784631 10.1016/j.bmcl.2011.06.036 KB 1
21784631 10.1016/j.bmcl.2011.06.036 HepG2 1
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

Data from ChEMBL 36 via Core Engine