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Compound Detail

CHEMBL1775215

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COc1ccc2oc(=O)cc(-c3ccc(OC)c(O)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775215
Phase Preclinical
Structure Type MOL
InChI Key QTBCLTBRZIBCGP-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
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 0.39

Activity Summary

IC50 6 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 7.41 7.41 39.0 1
K562
CHEMBL385
 IC50 7.11 7.085 78.0 2
HCT-116
CHEMBL394
 IC50 6.85 6.835 140.0 2
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 7.4 10'5/M Ovis aries

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 39.0 nM 7.41 Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay 21488686
K562 IC50 = 78.0 nM 7.11 Cytotoxicity against drug-resistant human K562 cells overexpressing P-gp after 4... 21488686
K562 IC50 = 88.0 nM 7.06 Cytotoxicity against drug-sensitive human K562 cells after 48 hrs by MTT assay 21488686
HCT-116 IC50 = 140.0 nM 6.85 Cytotoxicity against drug-resistant human HCT116 cells overexpressing BCRP after... 21488686
HCT-116 IC50 = 150.0 nM 6.82 Cytotoxicity against drug-sensitive human HCT116 cells after 48 hrs by MTT assay 21488686
Unchecked IC50 = 10000.0 nM 5.0 Cytotoxicity against human HT29-D4 cells assessed as growth inhibition after 72 ... 28174064

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 2
21488686 10.1021/jm901826e HBL-100 1
21488686 10.1021/jm901826e ATP-binding cassette sub-family B member 5 1
21488686 10.1021/jm901826e Broad substrate specificity ATP-binding cassette transporter ABCG2 1
28174064 10.1016/j.bmc.2017.01.035 A549 1
28174064 10.1016/j.bmc.2017.01.035 Unchecked 1
28174064 10.1016/j.bmc.2017.01.035 No relevant target 1

Data from ChEMBL 36 via Core Engine