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Compound Detail

CHEMBL3218975

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COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218975
Phase Preclinical
Structure Type MOL
InChI Key YFXYEHRPPNIWJS-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
5.46
ALogP
9
HBA
2
HBD
112.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23NO8
MW 513.50
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness 0.82

Activity Summary

IC50 11 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 10.0 10.0 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.22 6.95 6.0 2
HepG2
CHEMBL395
 IC50 8.0 8.0 10.0 1
HL-60
CHEMBL383
 IC50 7.4 7.4 40.0 1
A549
CHEMBL392
 IC50 7.4 7.4 40.0 1
P388
CHEMBL389
 IC50 7.1 7.1 80.0 1
KB
CHEMBL398
 IC50 7.1 7.1 80.0 1
HeLa
CHEMBL399
 IC50 7.1 7.1 80.0 1
H69AR
CHEMBL5209893
 IC50 6.52 6.52 300.0 1
MDA-MB-231
CHEMBL400
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 0.1 nM 10.0 Cytotoxicity against human T47D cells after 48 hrs by XTT assay -
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Cytotoxicity against human HuCCa1 cells after 48 hrs by XTT assay -
HepG2 IC50 = 10.0 nM 8.0 Cytotoxicity against human HepG2 cells after 48 hrs by XTT assay -
A549 IC50 = 40.0 nM 7.4 Cytotoxicity against human A549 cells after 48 hrs by XTT assay -
HL-60 IC50 = 40.0 nM 7.4 Cytotoxicity against human HL60 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 -
HeLa IC50 = 80.0 nM 7.1 Cytotoxicity against human HeLa cells after 48 hrs by XTT assay -
P388 IC50 = 80.0 nM 7.1 Cytotoxicity against mouse P388 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 -
MDA-MB-231 IC50 = 400.0 nM 6.4 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by XTT assay -
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Cytotoxicity against human HCC-S102 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 HepG2 1
- 10.1039/C1MD00003A A549 1
- 10.1039/C1MD00003A HL-60 1
- 10.1039/C1MD00003A KB 1
- 10.1039/C1MD00003A HeLa 1
- 10.1039/C1MD00003A P388 1
- 10.1039/C1MD00003A H69AR 1
- 10.1039/C1MD00003A MDA-MB-231 1
- 10.1039/C1MD00003A MRC5 1
33276991 10.1016/j.ejmech.2020.113034 MRC5 1

Data from ChEMBL 36 via Core Engine