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

CHEMBL306334

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
COc1cc(CCc2ccc3c(c2)OCO3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306334
Phase Preclinical
Structure Type MOL
InChI Key BVJIGFLXZTUNGX-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.23
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O5
MW 316.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.32

Activity Summary

IC50 8 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.2 5.2 6300.0 2
P388
CHEMBL389
 IC50 5.2 5.2 6300.0 2
A549
CHEMBL392
 IC50 5.2 5.2 6300.0 2
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6300.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 6300.0 nM 5.2 Compound was tested for inhibition of cell growth of P-388 cells -
A549 IC50 = 6300.0 nM 5.2 Compound was tested for inhibition of cell growth of A-549 cells -
HT-29 IC50 = 6300.0 nM 5.2 Compound was tested for inhibition of cell growth of HT-29 cells -
Unchecked IC50 = 6300.0 nM 5.2 Compound was tested for inhibition of cell growth of MEL-28 cells -
P388 IC50 = 6309.57 nM 5.2 Antineoplastic activity against P-388 (murine lymphoid neoplasm) cell line. 10476858
A549 IC50 = 6309.57 nM 5.2 Antineoplastic activity against A-549 (human lung carcinoma) cell line. 10476858
HT-29 IC50 = 6309.57 nM 5.2 Antineoplastic activity against HT-29 (human colon adenocarcinoma) cell line. 10476858
SK-MEL-28 IC50 = 6309.57 nM 5.2 Antineoplastic activity against SK-MEL-28 (human melanoma) cell line. 10476858

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00008-H P388 1
- 10.1016/0960-894X(95)00008-H A549 1
- 10.1016/0960-894X(95)00008-H HT-29 1
- 10.1016/0960-894X(95)00008-H Unchecked 1
10476858 10.1016/s0960-894x(99)00370-4 P388 1
10476858 10.1016/s0960-894x(99)00370-4 A549 1
10476858 10.1016/s0960-894x(99)00370-4 HT-29 1
10476858 10.1016/s0960-894x(99)00370-4 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine