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Compound Detail

CHEMBL4793994

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C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793994
Phase Preclinical
Structure Type MOL
InChI Key VQAFFPQTZLYJDR-GOSISDBHSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6
MW 371.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.22

Activity Summary

IC50 10 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.94 6.94 115.0 1
SK-OV-3
CHEMBL614925
 IC50 6.94 6.94 114.0 1
A549
CHEMBL392
 IC50 6.89 6.89 128.0 1
U-87 MG
CHEMBL614247
 IC50 6.84 6.84 143.0 1
BE(2)-C
CHEMBL4483229
 IC50 6.73 6.73 186.0 1
HCT-116
CHEMBL394
 IC50 6.63 6.63 234.0 1
HeLa
CHEMBL399
 IC50 6.61 6.61 243.0 1
MDA-MB-231
CHEMBL400
 IC50 6.51 6.51 308.0 1
Tubulin
CHEMBL2111354
 IC50 5.18 5.18 6600.0 1
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 115.0 nM 6.94 Growth inhibition of human A2780 cells 27805821
SK-OV-3 IC50 = 114.0 nM 6.94 Growth inhibition of human SK-OV-3 cells 27805821
A549 IC50 = 128.0 nM 6.89 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 37563016
U-87 MG IC50 = 143.0 nM 6.84 Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M... 37563016
BE(2)-C IC50 = 186.0 nM 6.73 Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... 37563016
HCT-116 IC50 = 234.0 nM 6.63 Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... 37563016
HeLa IC50 = 243.0 nM 6.61 Growth inhibition of human HeLa cells 27805821
MDA-MB-231 IC50 = 308.0 nM 6.51 Growth inhibition of human MDA-MB-231 cells 27805821
Unchecked IC50 = 6600.0 nM 5.18 Inhibition of pig brain tubulin polymerization incubated for 20 mins by spectrop... 27805821
Tubulin IC50 = 6600.0 nM 5.18 Inhibition of tubulin polymerization of pig brain by absorbance based assay 37563016

Literature References

PubMed DOI Target Context # Activities
27805821 10.1021/acs.jmedchem.6b01268 A2780 1
27805821 10.1021/acs.jmedchem.6b01268 MDA-MB-231 1
27805821 10.1021/acs.jmedchem.6b01268 SK-OV-3 1
27805821 10.1021/acs.jmedchem.6b01268 HeLa 1
27805821 10.1021/acs.jmedchem.6b01268 Unchecked 1
37563016 10.1016/j.bmc.2023.117437 BE(2)-C 1
37563016 10.1016/j.bmc.2023.117437 A549 1
37563016 10.1016/j.bmc.2023.117437 U-87 MG 1
37563016 10.1016/j.bmc.2023.117437 HCT-116 1
37563016 10.1016/j.bmc.2023.117437 Tubulin 1

Data from ChEMBL 36 via Core Engine