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Compound Detail

CHEMBL5632248

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COc1cc(-c2n[nH]c3ncc(-c4cccc(O)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632248
Phase Preclinical
Structure Type MOL
InChI Key AQPGSKXVUOGJPP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.02
ALogP
6
HBA
2
HBD
89.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O4
MW 377.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 10.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 10.06 10.06 0.1 1
K562
CHEMBL385
 IC50 9.56 9.56 0.3 1
MV4-11
CHEMBL613835
 IC50 8.02 8.02 9.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.65 7.65 22.4 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.61 7.61 24.5 1
THP-1
CHEMBL614245
 IC50 6.94 6.94 115.3 1
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.088 nM 10.06 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
K562 IC50 = 0.276 nM 9.56 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37544183
MV4-11 IC50 = 9.646 nM 8.02 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37544183
MV4-11 IC50 = 9.646 nM 8.02 Antiproliferative activity against human MV4-11 cells transfected with FLT3-ITD ... 37544183
Receptor-type tyrosine-protein kinase FLT3 IC50 = 22.4 nM 7.65 Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate... 37544183
Tyrosine-protein kinase ABL1 IC50 = 24.5 nM 7.61 Inhibition of human ABL1 in presence of ATP by microplate reader analysis 37544183
THP-1 IC50 = 115.27 nM 6.94 Antiproliferative activity against human THP-1 cells transfected with wild type ... 37544183
Unchecked IC50 = 3430.0 nM 5.46 Inhibition of tubulin polymerization in pig brain incubated for 60 mins by micro... 37544183

Literature References

PubMed DOI Target Context # Activities
37544183 10.1016/j.ejmech.2023.115687 Unchecked 3
37544183 10.1016/j.ejmech.2023.115687 MV4-11 2
37544183 10.1016/j.ejmech.2023.115687 K562 1
37544183 10.1016/j.ejmech.2023.115687 HCT-116 1
37544183 10.1016/j.ejmech.2023.115687 THP-1 1
37544183 10.1016/j.ejmech.2023.115687 Tyrosine-protein kinase ABL1 1
37544183 10.1016/j.ejmech.2023.115687 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine