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

CHEMBL2032213

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([C@H]2[C@H](O)C(=O)N2c2cc(OC)cc(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032213
Phase Preclinical
Structure Type MOL
InChI Key KKXKFSUNACANKR-IRXDYDNUSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.16
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.05

Activity Summary

IC50 17 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.95 8.164 1.1 5
MCF7
CHEMBL387
 IC50 8.4 8.345 4.0 2
T84
CHEMBL613531
 IC50 8.24 8.205 5.7 2
SW-620
CHEMBL612262
 IC50 8.18 8.125 6.6 2
SW48
CHEMBL614055
 IC50 7.96 7.94 11.1 2
SW480
CHEMBL612544
 IC50 7.78 7.7 16.7 2
Tubulin
CHEMBL2111354
 IC50 5.89 5.665 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.12 nM 8.95 Antiproliferative activity in human SK-N-BE cells assessed as cell viability aft... 22329561
NON-PROTEIN TARGET IC50 = 2.25 nM 8.65 Antiproliferative activity in human SK-N-BE cells assessed as cell viability aft... 22329561
MCF7 IC50 = 4.01 nM 8.4 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 22329561
MCF7 IC50 = 5.19 nM 8.29 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 22329561
T84 IC50 = 5.73 nM 8.24 Antiproliferative activity in human T84 cells assessed as cell viability after 7... 22329561
SW-620 IC50 = 6.6 nM 8.18 Antiproliferative activity in human SW620 cells assessed as cell viability after... 22329561
T84 IC50 = 6.77 nM 8.17 Antiproliferative activity in human T84 cells assessed as cell viability after 7... 22329561
NON-PROTEIN TARGET IC50 = 8.02 nM 8.1 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
SW-620 IC50 = 8.58 nM 8.07 Antiproliferative activity in human SW620 cells assessed as cell viability after... 22329561
NON-PROTEIN TARGET IC50 = 9.05 nM 8.04 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
SW48 IC50 = 11.06 nM 7.96 Antiproliferative activity in human SW48 cells assessed as cell viability after ... 22329561
SW48 IC50 = 12.05 nM 7.92 Antiproliferative activity in human SW48 cells assessed as cell viability after ... 22329561
SW480 IC50 = 16.74 nM 7.78 Antiproliferative activity in human SW480 cells assessed as cell viability after... 22329561
SW480 IC50 = 24.17 nM 7.62 Antiproliferative activity in human SW480 cells assessed as cell viability after... 22329561
NON-PROTEIN TARGET IC50 = 83.55 nM 7.08 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of porcine brain tubulin polymerization after 30 mins by spectrophoto... 22329561
Tubulin IC50 = 3600.0 nM 5.44 Inhibition of porcine brain tubulin polymerization after 30 mins by spectrophoto... 22329561

Literature References

PubMed DOI Target Context # Activities
22329561 10.1021/jm201344a NON-PROTEIN TARGET 5
22329561 10.1021/jm201344a AMP-activated protein kinase, AMPK 5
22329561 10.1021/jm201344a ADMET 4
22329561 10.1021/jm201344a Molecular identity unknown 4
22329561 10.1021/jm201344a SW48 2
22329561 10.1021/jm201344a SW480 2
22329561 10.1021/jm201344a SW-620 2
22329561 10.1021/jm201344a T84 2
22329561 10.1021/jm201344a MCF7 2
22329561 10.1021/jm201344a Tubulin 2
22329561 10.1021/jm201344a HuTu80 2
22329561 10.1021/jm201344a Unchecked 2
22329561 10.1021/jm201344a HeLa 1

Data from ChEMBL 36 via Core Engine