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Compound Detail

CHEMBL3218977

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COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218977
Phase Preclinical
Structure Type MOL
InChI Key PZCRTZSRUGAIBP-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
5.17
ALogP
10
HBA
3
HBD
132.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H23NO9
MW 529.50
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness 1.01

Activity Summary

IC50 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.4 6.6 40.0 2
KB
CHEMBL398
 IC50 7.1 7.1 80.0 1
MDA-MB-231
CHEMBL400
 IC50 7.1 7.1 80.0 1
HeLa
CHEMBL399
 IC50 7.05 7.05 90.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
HepG2
CHEMBL395
 IC50 6.7 6.7 200.0 1
P388
CHEMBL389
 IC50 6.52 6.52 300.0 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1
H69AR
CHEMBL5209893
 IC50 6.52 6.52 300.0 1
MRC5
CHEMBL614181
 IC50 5.0 5.0 10100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 6.0 nM 8.22 Cytotoxicity against human T47D cells after 48 hrs by XTT assay -
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity against human HuCCa1 cells after 48 hrs by XTT assay -
KB IC50 = 80.0 nM 7.1 Cytotoxicity against human KB cells after 48 hrs by XTT assay -
MDA-MB-231 IC50 = 80.0 nM 7.1 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by XTT assay -
HeLa IC50 = 90.0 nM 7.05 Cytotoxicity against human HeLa cells after 48 hrs by XTT assay -
HepG2 IC50 = 200.0 nM 6.7 Cytotoxicity against human HepG2 cells after 48 hrs by XTT assay -
HL-60 IC50 = 200.0 nM 6.7 Cytotoxicity against human HL60 cells after 48 hrs by XTT assay -
A549 IC50 = 300.0 nM 6.52 Cytotoxicity against human A549 cells after 48 hrs by XTT assay -
H69AR IC50 = 300.0 nM 6.52 Cytotoxicity against human H69AR cells after 48 hrs by XTT assay -
P388 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse P388 cells after 48 hrs by XTT assay -
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Cytotoxicity against human HCC-S102 cells after 48 hrs by XTT assay -
MRC5 IC50 = 10100.0 nM 5.0 Cytotoxicity against human MRC5 cells after 48 hrs by XTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00003A NON-PROTEIN TARGET 2
- 10.1039/C1MD00003A T47D 1
- 10.1039/C1MD00003A KB 1
- 10.1039/C1MD00003A MDA-MB-231 1
- 10.1039/C1MD00003A HeLa 1
- 10.1039/C1MD00003A HepG2 1
- 10.1039/C1MD00003A HL-60 1
- 10.1039/C1MD00003A A549 1
- 10.1039/C1MD00003A H69AR 1
- 10.1039/C1MD00003A P388 1
- 10.1039/C1MD00003A MRC5 1

Data from ChEMBL 36 via Core Engine