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Compound Detail

CHEMBL3601115

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C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601115
Phase Preclinical
Structure Type MOL
InChI Key MTDJJMFQQXOEPJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
3.45
ALogP
8
HBA
3
HBD
106.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN7O2
MW 427.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.94

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.72 5.7833 19.0 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.46 7.46 35.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.37 7.37 43.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.29 7.29 51.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.67 6.67 212.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.39 6.39 407.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.055 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 19.0 nM 7.72 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
Tyrosine-protein kinase JAK1 IC50 = 35.0 nM 7.46 Inhibition of JAK1 (unknown origin) by Z'-Lyte assay 26258521
Aurora kinase A IC50 = 43.0 nM 7.37 Inhibition of aurora-A (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK2 IC50 = 51.0 nM 7.29 Inhibition of JAK2 (unknown origin) by Z'-Lyte assay 26258521
Dual specificity protein kinase TTK IC50 = 212.0 nM 6.67 Inhibition of TTK (unknown origin) by LanthaScreen assay 26258521
Non-receptor tyrosine-protein kinase TYK2 IC50 = 407.0 nM 6.39 Inhibition of TYK2 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 7501.0 nM 5.12 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 31133.0 nM 4.51 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 Tyrosine-protein kinase JAK3 10
26258521 10.1021/acs.jmedchem.5b00710 Unchecked 6
26258521 10.1021/acs.jmedchem.5b00710 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 BaF3 4
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK2 3
27840070 10.1016/j.chembiol.2016.10.008 Unchecked 3
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK1 2
26258521 10.1021/acs.jmedchem.5b00710 Aurora kinase A 2
26258521 10.1021/acs.jmedchem.5b00710 Non-receptor tyrosine-protein kinase TYK2 2
26258521 10.1021/acs.jmedchem.5b00710 Receptor-type tyrosine-protein kinase FLT3 1
26258521 10.1021/acs.jmedchem.5b00710 Dual specificity protein kinase TTK 1
26258521 10.1021/acs.jmedchem.5b00710 Liver 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK3 1
27840070 10.1016/j.chembiol.2016.10.008 Aurora kinase A 1
27840070 10.1016/j.chembiol.2016.10.008 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine