Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1775213

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cc(=O)oc3ccccc23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775213
Phase Preclinical
Structure Type MOL
InChI Key QLRFRBVKUDYGGY-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.17
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O4
MW 268.27
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.40

Activity Summary

IC50 6 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 7.08 7.08 84.0 1
K562
CHEMBL385
 IC50 7.04 7.03 92.0 2
HCT-116
CHEMBL394
 IC50 7.0 6.96 100.0 2
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.41 10'6/M Ovis aries

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 84.0 nM 7.08 Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay 21488686
K562 IC50 = 92.0 nM 7.04 Cytotoxicity against drug-resistant human K562 cells overexpressing P-gp after 4... 21488686
K562 IC50 = 96.0 nM 7.02 Cytotoxicity against drug-sensitive human K562 cells after 48 hrs by MTT assay 21488686
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against drug-sensitive human HCT116 cells after 48 hrs by MTT assay 21488686
HCT-116 IC50 = 120.0 nM 6.92 Cytotoxicity against drug-resistant human HCT116 cells overexpressing BCRP after... 21488686
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 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 4
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