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Compound Detail

CHEMBL3601708

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C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601708
Phase Preclinical
Structure Type MOL
InChI Key AMYIJBBLRSDKIG-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
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 -1.87

Activity Summary

IC50 6 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 6.88 5.722 131.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.04667 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 = 131.0 nM 6.88 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3021.0 nM 5.52 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521
NON-PROTEIN TARGET IC50 = 3117.0 nM 5.51 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3549.0 nM 5.45 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 5575.0 nM 5.25 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 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 1
26258521 10.1021/acs.jmedchem.5b00710 Liver 1

Data from ChEMBL 36 via Core Engine