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Compound Detail

CHEMBL5401200

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COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2c(CN4CCCC4)noc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401200
Phase Preclinical
Structure Type MOL
InChI Key OLKAZMKMOUESSB-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
5.59
ALogP
8
HBA
0
HBD
71.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N3O5
MW 529.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.63

Activity Summary

IC50 6 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
VL51
CHEMBL5465458
 IC50 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.26 500.0 2
SU-DHL10
CHEMBL4483268
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
Tubulin
CHEMBL2095182
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
VL51 IC50 = 150.0 nM 6.82 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 500.0 nM 6.3 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 600.0 nM 6.22 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 700.0 nM 6.16 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921
MCF7 IC50 = 1100.0 nM 5.96 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36242921
Tubulin IC50 = 2800.0 nM 5.55 Inhibition of tubulin assembly (unknown origin) 36242921

Literature References

PubMed DOI Target Context # Activities
36242921 10.1016/j.ejmech.2022.114744 Unchecked 4
36242921 10.1016/j.ejmech.2022.114744 MCF7 2
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
36242921 10.1016/j.ejmech.2022.114744 NCI-H226 1
36242921 10.1016/j.ejmech.2022.114744 HCT-15 1
36242921 10.1016/j.ejmech.2022.114744 HCT-116 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 NCI-H23 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
36242921 10.1016/j.ejmech.2022.114744 K562 1

Data from ChEMBL 36 via Core Engine