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Compound Detail

CHEMBL5075192

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CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075192
Phase Preclinical
Structure Type MOL
InChI Key HWWOWSDXQIZWHB-UHFFFAOYSA-N
11
Targets
18
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
2.36
ALogP
10
HBA
4
HBD
129.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42N8O3
MW 538.70
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -1.04

Activity Summary

IC50 18 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 9.51 8.4 0.3 7
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.2 8.045 6.2 2
MV4-11
CHEMBL613835
 IC50 8.18 8.18 6.5 1
Kasumi 1
CHEMBL613988
 IC50 6.54 6.54 291.0 1
MM1.S
CHEMBL4296471
 IC50 6.4 6.4 399.6 1
MCF7
CHEMBL387
 IC50 6.2 6.2 634.0 1
Z-138
CHEMBL4483276
 IC50 6.2 6.2 630.4 1
WI-38
CHEMBL614391
 IC50 5.89 5.89 1294.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.66 5.66 2214.5 1
HeLa
CHEMBL399
 IC50 5.32 5.32 4769.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9854.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.31 nM 9.51 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835V mutant... 35138851
BaF3 IC50 = 0.43 nM 9.37 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-D835Y do... 35138851
BaF3 IC50 = 0.55 nM 9.26 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD mutant a... 35138851
BaF3 IC50 = 2.17 nM 8.66 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835F mutant... 35138851
BaF3 IC50 = 6.03 nM 8.22 Antiproliferative activity against mouse BaF3 cells expressing FLT3-F691L mutant... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6.25 nM 8.2 Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 r... 35138851
MV4-11 IC50 = 6.54 nM 8.18 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 12.98 nM 7.89 Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 res... 35138851
BaF3 IC50 = 29.38 nM 7.53 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-F691L do... 35138851
Kasumi 1 IC50 = 291.03 nM 6.54 Antiproliferative activity against human Kasumi-1 cells assessed as reduction in... 35138851
MM1.S IC50 = 399.65 nM 6.4 Antiproliferative activity against human MM.1S cells assessed as reduction in ce... 35138851
BaF3 IC50 = 563.85 nM 6.25 Antiproliferative activity against mouse BaF3 cells expressing wild type FLT3 as... 35138851
Z-138 IC50 = 630.4 nM 6.2 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 35138851
MCF7 IC50 = 634.03 nM 6.2 Antiproliferative activity against human MCF-7 cells assessed as reduction in ce... 35138851
WI-38 IC50 = 1294.0 nM 5.89 Antiproliferative activity against human WI-38 cells assessed as reduction in ce... 35138851
Mast/stem cell growth factor receptor Kit IC50 = 2214.5 nM 5.66 Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) express... 35138851
HeLa IC50 = 4769.0 nM 5.32 Antiproliferative activity against human Hela cells assessed as reduction in cel... 35138851
Unchecked IC50 = 9854.67 nM 5.01 Antiproliferative activity against human PBMC cells assessed as reduction in cel... 35138851

Literature References

PubMed DOI Target Context # Activities
35138851 10.1021/acs.jmedchem.1c01792 BaF3 7
35138851 10.1021/acs.jmedchem.1c01792 Mast/stem cell growth factor receptor Kit 3
35138851 10.1021/acs.jmedchem.1c01792 Unchecked 2
35138851 10.1021/acs.jmedchem.1c01792 Receptor-type tyrosine-protein kinase FLT3 2
35138851 10.1021/acs.jmedchem.1c01792 WI-38 1
35138851 10.1021/acs.jmedchem.1c01792 Z-138 1
35138851 10.1021/acs.jmedchem.1c01792 MV4-11 1
35138851 10.1021/acs.jmedchem.1c01792 MM1.S 1
35138851 10.1021/acs.jmedchem.1c01792 MCF7 1
35138851 10.1021/acs.jmedchem.1c01792 Kasumi 1 1
35138851 10.1021/acs.jmedchem.1c01792 HeLa 1

Data from ChEMBL 36 via Core Engine