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Compound Detail

CHEMBL183745

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COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1

Basic Information

ChEMBL ID CHEMBL183745
Phase Preclinical
Structure Type MOL
InChI Key RRRSSAVLTCVNIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.59
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.63
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 C16H12O6
MW 300.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.24

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen IC50 = 2300.0 nM 5.64 Inhibition of plasmin 15787457

Literature References

PubMed DOI Target Context # Activities
29887353 10.1016/j.bmcl.2018.05.051 B16 12
15603945 10.1016/j.bmcl.2004.10.081 Molecular identity unknown 1
15787457 10.1021/np049622e Plasminogen 1
37683361 10.1016/j.ejmech.2023.115791 Transient receptor potential cation channel subfamily V member 1 1
37683361 10.1016/j.ejmech.2023.115791 HaCaT 1
37683361 10.1016/j.ejmech.2023.115791 Neutrophil 1

Data from ChEMBL 36 via Core Engine