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Compound Detail

CHEMBL10121

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COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10121
Phase Preclinical
Structure Type MOL
InChI Key JFZDWXGLUXEEAY-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
3.02
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.89
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 C17H20O5
MW 304.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.50

Activity Summary

IC50 14 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.55 7.775 2.8 2
HeLa
CHEMBL399
 IC50 8.54 8.54 2.9 1
A549
CHEMBL392
 IC50 7.55 7.55 28.0 1
MCF7
CHEMBL387
 IC50 7.23 7.23 59.0 1
L1210
CHEMBL386
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.36 6.36 440.0 1
Unchecked
CHEMBL612545
 IC50 6.1 5.7067 800.0 3
Tubulin
CHEMBL2094134
 IC50 5.82 5.5233 1500.0 3
Tubulin
CHEMBL2095182
 IC50 5.11 5.11 7762.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2.8 nM 8.55 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 19647439
HeLa IC50 = 2.9 nM 8.54 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
A549 IC50 = 28.0 nM 7.55 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 19647439
MCF7 IC50 = 59.0 nM 7.23 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 19135763
HL-60 IC50 = 100.0 nM 7.0 Cytotoxicity of compound against HL-60 human leukemia cells 1552500
L1210 IC50 = 200.0 nM 6.7 Compound was tested for the inhibition of murine L1210 leukemia cells growth by ... 1552500
HT-29 IC50 = 440.0 nM 6.36 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19647439
Unchecked IC50 = 800.0 nM 6.1 Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m... 19647439
Tubulin IC50 = 1500.0 nM 5.82 In vitro inhibition of purified bovine brain tubulin polymerisation in the absen... -
Tubulin IC50 = 2300.0 nM 5.64 Inhibition of glutamate-dependent tubulin polymerization at 30 degrees C(0.25 mM... 1552500
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of bovine brain tubulin by spectrophotometry 19135763
Unchecked IC50 = 3300.0 nM 5.48 Concentration to inhibit 50% of tubulin polymerization from bovine brain 9572894
Tubulin IC50 = 7700.0 nM 5.11 Concentration required to inhibit the extent of glutamate-dependent tubulin poly... 1552500
Tubulin IC50 = 7762.47 nM 5.11 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
1552500 10.1021/jm00084a011 Tubulin 4
19135763 10.1016/j.ejmech.2008.12.018 Unchecked 3
9572894 10.1021/jm970644q Unchecked 2
19647439 10.1016/j.bmc.2009.07.012 Unchecked 2
- 10.1016/S0960-894X(01)81034-9 Tubulin 1
1552500 10.1021/jm00084a011 HL-60 1
1552500 10.1021/jm00084a011 L1210 1
19135763 10.1016/j.ejmech.2008.12.018 MCF7 1
19647439 10.1016/j.bmc.2009.07.012 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 HeLa 1
19647439 10.1016/j.bmc.2009.07.012 A549 1
19647439 10.1016/j.bmc.2009.07.012 HL-60 1
- 10.1007/s00044-012-0327-0 Tubulin 1
37804769 10.1016/j.ejmech.2023.115844 HCT-116 1

Data from ChEMBL 36 via Core Engine