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Compound Detail

CHEMBL4100916

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O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100916
Phase Preclinical
Structure Type MOL
InChI Key WBNOICUDTXIEJB-WRIZEAHVSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
0.01
ALogP
10
HBA
6
HBD
162.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O8
MW 483.48
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.94

Activity Summary

IC50 8 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.09 6.09 810.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
LXFL 529
CHEMBL614110
 IC50 5.96 5.96 1100.0 1
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 5.87 5.87 1350.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.77 5.77 1700.0 1
HCT-116
CHEMBL394
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 810.0 nM 6.09 Inhibition of recombinant GSK3beta (unknown origin) after 10 mins in presence of... 28557430
Unchecked IC50 = 1100.0 nM 5.96 Antiproliferative activity against human LXFL 529L cells after 3 days by SRB ass... 28557430
LXFL 529 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human LXFL 529 cells assessed as cell growth ... 34161865
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells after 3 days by SRB assay 28557430
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34161865
CDK6/cyclin D3 IC50 = 1350.0 nM 5.87 Inhibition of full length human N-terminal His6-tagged CDK6/N-terminal GST-tagge... 28557430
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1700.0 nM 5.77 Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagge... 28557430
HCT-116 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 34161865

Literature References

PubMed DOI Target Context # Activities
28557430 10.1021/acs.jmedchem.7b00324 No relevant target 1
28557430 10.1021/acs.jmedchem.7b00324 Unchecked 1
28557430 10.1021/acs.jmedchem.7b00324 MCF7 1
28557430 10.1021/acs.jmedchem.7b00324 Cyclin-dependent kinase 1/cyclin B1 1
28557430 10.1021/acs.jmedchem.7b00324 CDK2/Cyclin A2 1
28557430 10.1021/acs.jmedchem.7b00324 Cyclin-dependent kinase 2/cyclin E1 1
28557430 10.1021/acs.jmedchem.7b00324 CDK6/cyclin D3 1
28557430 10.1021/acs.jmedchem.7b00324 Glycogen synthase kinase-3 beta 1
34161865 10.1016/j.ejmech.2021.113652 MCF7 1
34161865 10.1016/j.ejmech.2021.113652 LXFL 529 1
34161865 10.1016/j.ejmech.2021.113652 HCT-116 1

Data from ChEMBL 36 via Core Engine