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Compound Detail

CHEMBL4744009

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O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2CCO[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744009
Phase Preclinical
Structure Type MOL
InChI Key BABJNKGTTYCTOO-ULCDLSAGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
1.80
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H12O7
MW 340.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 2.26

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 4.57 4.57 27000.0 1
A549
CHEMBL392
 IC50 4.34 4.34 45900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 27000.0 nM 4.57 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166
A549 IC50 = 45900.0 nM 4.34 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 2
33691166 10.1016/j.bmcl.2021.127915 A549 2

Data from ChEMBL 36 via Core Engine