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Compound Detail

CHEMBL150485

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O=c1oc2cc(O)ccc2cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150485
Phase Preclinical
Structure Type MOL
InChI Key ZMLKTTGOZOAAOW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.02
ALogP
7
HBA
1
HBD
81.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11NO5S
MW 365.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 1500.0 nM 5.82 Inhibitory activity against tautomerase macrophage migration inhibitory factor (... 11170644

Literature References

PubMed DOI Target Context # Activities
11170644 10.1021/jm000386o Macrophage migration inhibitory factor 1

Data from ChEMBL 36 via Core Engine