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Compound Detail

CHEMBL5398172

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COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2c(CO)noc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398172
Phase Preclinical
Structure Type MOL
InChI Key AIMUKUMVGZCLPE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.48
ALogP
8
HBA
1
HBD
88.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O6
MW 476.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.81 1400.0 2
VL51
CHEMBL5465458
 IC50 5.8 5.8 1600.0 1
SU-DHL10
CHEMBL4483268
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
VL51 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921

Literature References

PubMed DOI Target Context # Activities
36242921 10.1016/j.ejmech.2022.114744 Unchecked 4
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 NCI-H23 1
36242921 10.1016/j.ejmech.2022.114744 HT-29 1
36242921 10.1016/j.ejmech.2022.114744 HCT-15 1
36242921 10.1016/j.ejmech.2022.114744 HCC 2998 1
36242921 10.1016/j.ejmech.2022.114744 COLO 205 1
36242921 10.1016/j.ejmech.2022.114744 NCI-H522 1
36242921 10.1016/j.ejmech.2022.114744 NCI-H460 1
36242921 10.1016/j.ejmech.2022.114744 NCI-H322M 1
36242921 10.1016/j.ejmech.2022.114744 CCRF-CEM 1
36242921 10.1016/j.ejmech.2022.114744 NCI-H226 1
36242921 10.1016/j.ejmech.2022.114744 HOP-92 1
36242921 10.1016/j.ejmech.2022.114744 HOP-62 1
36242921 10.1016/j.ejmech.2022.114744 EKVX 1
36242921 10.1016/j.ejmech.2022.114744 A549 1
36242921 10.1016/j.ejmech.2022.114744 SR 1
36242921 10.1016/j.ejmech.2022.114744 RPMI-8226 1
36242921 10.1016/j.ejmech.2022.114744 MOLT-4 1

Data from ChEMBL 36 via Core Engine