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Compound Detail

CHEMBL4646521

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2cc(CCOC(=O)c3cccc(Cn4nnc5c4C(=O)c4ccccc4C5=O)c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646521
Phase Preclinical
Structure Type MOL
InChI Key BYONMJRCXBUVGH-NXVVXOECSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

860.9
MW (Da)
6.57
ALogP
16
HBA
0
HBD
185.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H40N6O10
MW 860.88
Aromatic Rings 7
Heavy Atoms 64
NP-Likeness -0.49

Activity Summary

IC50 5 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.44 7.44 36.0 1
A549
CHEMBL392
 IC50 7.39 7.39 41.0 1
HCT-116
CHEMBL394
 IC50 7.02 7.02 95.0 1
U-87 MG
CHEMBL614247
 IC50 6.37 6.37 430.0 1
L02
CHEMBL4296457
 IC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 36.0 nM 7.44 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31830637
A549 IC50 = 41.0 nM 7.39 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31830637
HCT-116 IC50 = 95.0 nM 7.02 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31830637
U-87 MG IC50 = 430.0 nM 6.37 Antiproliferative activity against human U87 cells assessed as reduction in cell... 31830637
L02 IC50 = 1040.0 nM 5.98 Cytotoxicity against human LO2 cells assessed as reduction in cell growth measur... 31830637

Literature References

PubMed DOI Target Context # Activities
31830637 10.1016/j.ejmech.2019.111949 HepG2 32
31830637 10.1016/j.ejmech.2019.111949 ADMET 12
31830637 10.1016/j.ejmech.2019.111949 A549 3
31830637 10.1016/j.ejmech.2019.111949 Mus musculus 3
31830637 10.1016/j.ejmech.2019.111949 HCT-116 2
31830637 10.1016/j.ejmech.2019.111949 No relevant target 2
31830637 10.1016/j.ejmech.2019.111949 U-87 MG 1
31830637 10.1016/j.ejmech.2019.111949 L02 1
31830637 10.1016/j.ejmech.2019.111949 Unchecked 1
31830637 10.1016/j.ejmech.2019.111949 Tubulin 1
31830637 10.1016/j.ejmech.2019.111949 H22 1

Data from ChEMBL 36 via Core Engine