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Compound Detail

CHEMBL3601223

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C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601223
Phase Preclinical
Structure Type MOL
InChI Key UGXCBYVBIJACEK-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
4.37
ALogP
8
HBA
3
HBD
94.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30ClN7O2
MW 508.03
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

IC50 17 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.32 8.32 4.8 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.89 7.89 13.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 7.44 7.44 36.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.31 7.31 49.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 5.864 69.0 5
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.8 6.8 157.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.39 6.39 409.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.1 5.945 794.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.05 6.05 896.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.98 5.98 1050.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.97 5.97 1070.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 241.3 ng.hr.mL-1 Mus musculus
AUC 795.29 ng.hr.mL-1 Mus musculus
CL 135.88 mL.min-1.kg-1 Mus musculus
Cmax 312.19 nM Mus musculus
Cmax 402.14 nM Mus musculus
F 66.0 % Mus musculus
T1/2 0.07833 hr Mus musculus
T1/2 1.4 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 4.8 nM 8.32 Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase JAK3 IC50 = 4.8 nM 8.32 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
Receptor-type tyrosine-protein kinase FLT3 IC50 = 13.0 nM 7.89 Inhibition of FLT3 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase TXK IC50 = 36.0 nM 7.44 Inhibition of TXK (unknown origin) by Z'-Lyte assay 26258521
Dual specificity protein kinase TTK IC50 = 49.0 nM 7.31 Inhibition of TTK (unknown origin) by LanthaScreen assay 26258521
NON-PROTEIN TARGET IC50 = 69.0 nM 7.16 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
Tyrosine-protein kinase Blk IC50 = 157.0 nM 6.8 Inhibition of BLK (unknown origin) by Z'-Lyte assay 26258521
Epidermal growth factor receptor IC50 = 409.0 nM 6.39 Inhibition of wild type EGFR (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase BTK IC50 = 794.0 nM 6.1 Inhibition of BTK (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK1 IC50 = 896.0 nM 6.05 Inhibition of JAK1 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK2 IC50 = 1050.0 nM 5.98 Inhibition of JAK2 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase ITK/TSK IC50 = 1070.0 nM 5.97 Inhibition of ITK (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase BTK IC50 = 1640.0 nM 5.79 Inhibition of BTK (unknown origin) 27840070
NON-PROTEIN TARGET IC50 = 2266.0 nM 5.64 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 3047.0 nM 5.52 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521
NON-PROTEIN TARGET IC50 = 3124.0 nM 5.5 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3194.0 nM 5.5 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521

Literature References

PubMed DOI Target Context # Activities
26258521 10.1021/acs.jmedchem.5b00710 Mus musculus 17
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 9
26258521 10.1021/acs.jmedchem.5b00710 Unchecked 6
26258521 10.1021/acs.jmedchem.5b00710 NON-PROTEIN TARGET 6
27840070 10.1016/j.chembiol.2016.10.008 Unchecked 3
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK2 3
26258521 10.1021/acs.jmedchem.5b00710 Non-receptor tyrosine-protein kinase TYK2 2
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase Blk 2
26258521 10.1021/acs.jmedchem.5b00710 Dual specificity protein kinase TTK 2
26258521 10.1021/acs.jmedchem.5b00710 Receptor-type tyrosine-protein kinase FLT3 2
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase TXK 2
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK1 2
26258521 10.1021/acs.jmedchem.5b00710 Epidermal growth factor receptor 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase BTK 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase BTK 1
26258521 10.1021/acs.jmedchem.5b00710 Non-receptor tyrosine-protein kinase TNK1 1
26258521 10.1021/acs.jmedchem.5b00710 Platelet-derived growth factor receptor beta 1
26258521 10.1021/acs.jmedchem.5b00710 Serine/threonine-protein kinase Sgk1 1
26258521 10.1021/acs.jmedchem.5b00710 Receptor tyrosine-protein kinase erbB-4 1
26258521 10.1021/acs.jmedchem.5b00710 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine