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Compound Detail

CHEMBL3601231

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C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601231
Phase Preclinical
Structure Type MOL
InChI Key ADSRAQFBQNFKGE-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.0
MW (Da)
4.45
ALogP
7
HBA
3
HBD
91.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O2
MW 464.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.89 8.89 1.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 5.96 7.0 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.75 7.75 17.6 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.61 7.61 24.4 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.54 7.54 28.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 1.3 nM 8.89 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
Tyrosine-protein kinase JAK2 IC50 = 17.6 nM 7.75 Inhibition of JAK2 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK1 IC50 = 24.4 nM 7.61 Inhibition of JAK1 (unknown origin) by Z'-Lyte assay 26258521
Dual specificity protein kinase TTK IC50 = 28.6 nM 7.54 Inhibition of TTK (unknown origin) by LanthaScreen assay 26258521
NON-PROTEIN TARGET IC50 = 1857.0 nM 5.73 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2353.0 nM 5.63 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 3704.0 nM 5.43 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 13705.0 nM 4.86 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521

Literature References

PubMed DOI Target Context # Activities
26258521 10.1021/acs.jmedchem.5b00710 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 Unchecked 3
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK2 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK1 1
26258521 10.1021/acs.jmedchem.5b00710 Dual specificity protein kinase TTK 1
26258521 10.1021/acs.jmedchem.5b00710 Liver 1

Data from ChEMBL 36 via Core Engine