Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5618643

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618643
Phase Preclinical
Structure Type MOL
InChI Key QDZSPZAGUMSAMI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

529.4
MW (Da)
5.57
ALogP
6
HBA
4
HBD
124.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2N6O3
MW 529.43
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.07 9.07 0.8 2
Histone deacetylase 1
CHEMBL325
 IC50 7.52 7.52 30.0 2
MV4-11
CHEMBL613835
 IC50 7.04 7.04 92.0 2
MOLM-13
CHEMBL3706572
 IC50 6.85 6.85 142.0 2
U-937
CHEMBL612794
 IC50 5.34 5.34 4538.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.844 nM 9.07 Inhibition of FLT3 ITD mutant (unknown origin) 39094274
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.844 nM 9.07 Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated... 37659198
Histone deacetylase 1 IC50 = 30.0 nM 7.52 Inhibition of HDAC1 (unknown origin) 39094274
Histone deacetylase 1 IC50 = 30.0 nM 7.52 Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated... 37659198
MV4-11 IC50 = 92.0 nM 7.04 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 39094274
MV4-11 IC50 = 92.0 nM 7.04 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 37659198
MOLM-13 IC50 = 142.0 nM 6.85 Antiproliferative activity against human MOLM-13 cells harboring FLT3-ITD mutant... 39094274
MOLM-13 IC50 = 142.0 nM 6.85 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 37659198
U-937 IC50 = 4538.0 nM 5.34 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 37659198

Literature References

PubMed DOI Target Context # Activities
37659198 10.1016/j.ejmech.2023.115759 MV4-11 31
37659198 10.1016/j.ejmech.2023.115759 Receptor-type tyrosine-protein kinase FLT3 5
37659198 10.1016/j.ejmech.2023.115759 Unchecked 3
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 1/2/3 2
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 1 2
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 6 2
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 2 1
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 11 1
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 8 1
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 7 1
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 4 1
37659198 10.1016/j.ejmech.2023.115759 Histone deacetylase 3 1
39094274 10.1016/j.ejmech.2024.116717 Receptor-type tyrosine-protein kinase FLT3 1
37659198 10.1016/j.ejmech.2023.115759 U-937 1
37659198 10.1016/j.ejmech.2023.115759 MOLM-13 1
39094274 10.1016/j.ejmech.2024.116717 MOLM-13 1
39094274 10.1016/j.ejmech.2024.116717 MV4-11 1
39094274 10.1016/j.ejmech.2024.116717 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine