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Compound Detail

CHEMBL4515731

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COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515731
Phase Preclinical
Structure Type MOL
InChI Key MNXCNJAMZLPOFR-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.57
ALogP
8
HBA
1
HBD
93.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O5
MW 461.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 7.012 70.0 5
SU-DHL10
CHEMBL4483268
 IC50 7.0 7.0 100.0 1
VL51
CHEMBL5465458
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 6.62 6.62 240.0 1
Tubulin
CHEMBL2095182
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Growth inhibition of human STO cells after 72 hrs by MTS assay 27428868
Unchecked IC50 = 70.0 nM 7.16 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 90.0 nM 7.05 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
VL51 IC50 = 100.0 nM 7.0 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 100.0 nM 7.0 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921
Unchecked IC50 = 130.0 nM 6.89 Growth inhibition of human MP8 cells after 72 hrs by MTS assay 27428868
Unchecked IC50 = 160.0 nM 6.8 Growth inhibition of human MP4 cells after 72 hrs by MTS assay 27428868
MCF7 IC50 = 240.0 nM 6.62 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36242921
Tubulin IC50 = 1700.0 nM 5.77 Inhibition of tubulin assembly (unknown origin) 36242921

Literature References

PubMed DOI Target Context # Activities
27428868 10.1021/acs.jmedchem.6b00777 Unchecked 23
36242921 10.1016/j.ejmech.2022.114744 Unchecked 4
27428868 10.1021/acs.jmedchem.6b00777 Tubulin 3
27428868 10.1021/acs.jmedchem.6b00777 ADMET 3
36242921 10.1016/j.ejmech.2022.114744 VL51 2
36242921 10.1016/j.ejmech.2022.114744 SU-DHL10 2
36242921 10.1016/j.ejmech.2022.114744 Tubulin 2
27428868 10.1021/acs.jmedchem.6b00777 WI-38 1
27428868 10.1021/acs.jmedchem.6b00777 Panel NCI-60 (60 carcinoma cell lines) 1
36242921 10.1016/j.ejmech.2022.114744 MCF7 1

Data from ChEMBL 36 via Core Engine