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Compound Detail

CHEMBL1775214

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COc1ccc(-c2cc(=O)oc3cccc(OC)c23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775214
Phase Preclinical
Structure Type MOL
InChI Key KNCCQWCGFMVNTG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.18
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O5
MW 298.29
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.54

Activity Summary

IC50 5 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.07 7.07 86.0 2
HBL-100
CHEMBL614811
 IC50 6.74 6.74 182.0 1
HCT-116
CHEMBL394
 IC50 6.72 6.71 190.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.64 10'6/M Ovis aries

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 86.0 nM 7.07 Cytotoxicity against drug-resistant human K562 cells overexpressing P-gp after 4... 21488686
K562 IC50 = 86.0 nM 7.07 Cytotoxicity against drug-sensitive human K562 cells after 48 hrs by MTT assay 21488686
HBL-100 IC50 = 182.0 nM 6.74 Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay 21488686
HCT-116 IC50 = 190.0 nM 6.72 Cytotoxicity against drug-sensitive human HCT116 cells after 48 hrs by MTT assay 21488686
HCT-116 IC50 = 200.0 nM 6.7 Cytotoxicity against drug-resistant human HCT116 cells overexpressing BCRP after... 21488686

Literature References

PubMed DOI Target Context # Activities
21488686 10.1021/jm901826e K562 6
21488686 10.1021/jm901826e HCT-116 6
21488686 10.1021/jm901826e Unchecked 3
21488686 10.1021/jm901826e HBL-100 1
21488686 10.1021/jm901826e Broad substrate specificity ATP-binding cassette transporter ABCG2 1
21488686 10.1021/jm901826e ATP-binding cassette sub-family B member 5 1

Data from ChEMBL 36 via Core Engine