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Compound Detail

CHEMBL4439404

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C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439404
Phase Preclinical
Structure Type MOL
InChI Key XIMGYPHSYIMHAW-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.80
ALogP
7
HBA
3
HBD
123.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O2
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

Kd 10 meas. best 8.62
IC50 6 meas. best 10.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 10.66 10.66 0.0 1
MV4-11
CHEMBL613835
 IC50 10.05 10.05 0.1 1
BaF3
CHEMBL614524
 IC50 9.04 8.2033 0.9 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 8.62 8.052 2.4 10
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.15 8.15 7.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.33 mL.min-1.kg-1 Rattus norvegicus
F 59.5 % Rattus norvegicus
T1/2 2.06 hr Rattus norvegicus
Tmax 0.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 0.022 nM 10.66 Antiproliferative activity against human MOLM13 cells harboring FLT3-ITD mutant ... 30939008
MV4-11 IC50 = 0.089 nM 10.05 Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... 30939008
BaF3 IC50 = 0.92 nM 9.04 Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD mutant me... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 2.37 nM 8.62 Binding affinity to human partial length FLT3 N841I mutant (V592 to Y969 residue... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 2.48 nM 8.61 Binding affinity to human partial length FLT3 K663Q mutant (V592 to Y969 residue... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.37 nM 8.36 Binding affinity to wild-type human partial length FLT3 (V592 to Y969 residues) ... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 5.14 nM 8.29 Binding affinity to human partial length FLT3 D835H mutant (V592 to Y969 residue... 30939008
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.0 nM 8.15 Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 7.04 nM 8.15 Binding affinity to human partial length FLT3 D835V mutant (V592 to Y969 residue... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 7.78 nM 8.11 Binding affinity to human partial length FLT3 D835Y mutant (Q580 to Y969 residue... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 10.15 nM 7.99 Binding affinity to human partial length FLT3 R834Q mutant (V592 to Y969 residue... 30939008
BaF3 IC50 = 12.99 nM 7.89 Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-F691L mut... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 20.52 nM 7.69 Binding affinity to human partial length FLT3 ITD mutant expressed in Escherichi... 30939008
BaF3 IC50 = 20.71 nM 7.68 Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-D835V mut... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 41.26 nM 7.38 Binding affinity to human partial length FLT3 ITD/D835V double mutant expressed ... 30939008
Receptor-type tyrosine-protein kinase FLT3 Kd = 48.47 nM 7.32 Binding affinity to human partial length FLT3 ITD/F691L double mutant expressed ... 30939008

Literature References

PubMed DOI Target Context # Activities
30939008 10.1021/acs.jmedchem.9b00223 MV4-11 38
30939008 10.1021/acs.jmedchem.9b00223 MOLM-13 38
30939008 10.1021/acs.jmedchem.9b00223 Receptor-type tyrosine-protein kinase FLT3 31
30939008 10.1021/acs.jmedchem.9b00223 Unchecked 11
30939008 10.1021/acs.jmedchem.9b00223 ADMET 7
30939008 10.1021/acs.jmedchem.9b00223 BaF3 3
30939008 10.1021/acs.jmedchem.9b00223 RS4-11 1
30939008 10.1021/acs.jmedchem.9b00223 HL-60 1
30939008 10.1021/acs.jmedchem.9b00223 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine