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Compound Detail

CHEMBL311092

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COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](O)[C@H]1CO)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311092
Phase Preclinical
Structure Type MOL
InChI Key HBBWXDGEOJRBFR-DJJZHVJBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
2.02
ALogP
9
HBA
2
HBD
112.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H26O9
MW 446.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.20

Activity Summary

IC50 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.66 6.66 220.0 1
A549
CHEMBL392
 IC50 6.66 6.66 220.0 1
HT-29
CHEMBL384
 IC50 6.35 6.35 450.0 1
CV-1
CHEMBL613507
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 220.0 nM 6.66 Antineoplastic activity against P-388 (murine leukemia) cell line. -
A549 IC50 = 220.0 nM 6.66 Antineoplastic activity against A-549 (human lung carcinoma) cell line. -
HT-29 IC50 = 450.0 nM 6.35 Antineoplastic activity against HT-29 (human colon carcinoma) cell line. -
CV-1 IC50 = 450.0 nM 6.35 Antineoplastic activity against CV-1 (monkey kidney fibroblast) cell line. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00432-S P388 1
- 10.1016/0960-894X(95)00432-S A549 1
- 10.1016/0960-894X(95)00432-S HT-29 1
- 10.1016/0960-894X(95)00432-S CV-1 1

Data from ChEMBL 36 via Core Engine