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Compound Detail

CHEMBL5170277

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COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170277
Phase Preclinical
Structure Type MOL
InChI Key YCKUFUAEVQPEBU-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
6.23
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33FN4O5
MW 560.63
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.50

Activity Summary

IC50 13 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 9.89 9.89 0.1 1
MV4-11
CHEMBL613835
 IC50 9.85 9.85 0.1 2
BaF3
CHEMBL614524
 IC50 9.77 9.0617 0.2 6
MOLM-13
CHEMBL3706572
 IC50 9.62 9.62 0.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.96 8.3867 1.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 0.13 nM 9.89 Antiproliferative activity against human MOLM-14 cells 33719439
MV4-11 IC50 = 0.14 nM 9.85 Cytotoxicity against human MV4-11 cells 33719439
MV4-11 IC50 = 0.14 nM 9.85 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 32659083
BaF3 IC50 = 0.17 nM 9.77 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835H 33719439
BaF3 IC50 = 0.19 nM 9.72 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835Y 33719439
BaF3 IC50 = 0.22 nM 9.66 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD 33719439
MOLM-13 IC50 = 0.24 nM 9.62 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 32659083
BaF3 IC50 = 1.1 nM 8.96 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-F691L 33719439
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.1 nM 8.96 Inhibition of FLT3-ITD mutant (unknown origin) expressed in mouse BaF3 cells ass... 32659083
BaF3 IC50 = 2.5 nM 8.6 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835V 33719439
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.0 nM 8.15 Inhibition of FLT3-ITD (unknown origin) 33719439
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.0 nM 8.05 Inhibition of FLT3 (unknown origin) by ADP-Glo kinase assay 32659083
BaF3 IC50 = 22.0 nM 7.66 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-D835Y 33719439

Literature References

PubMed DOI Target Context # Activities
33719439 10.1021/acs.jmedchem.0c01851 BaF3 6
32659083 10.1021/acs.jmedchem.0c00696 Receptor-type tyrosine-protein kinase FLT3 2
33719439 10.1021/acs.jmedchem.0c01851 Receptor-type tyrosine-protein kinase FLT3 1
33719439 10.1021/acs.jmedchem.0c01851 MOLM-14 1
33719439 10.1021/acs.jmedchem.0c01851 MV4-11 1
32659083 10.1021/acs.jmedchem.0c00696 MV4-11 1
32659083 10.1021/acs.jmedchem.0c00696 MOLM-13 1

Data from ChEMBL 36 via Core Engine