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Compound Detail

CHEMBL3601108

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C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601108
Phase Preclinical
Structure Type MOL
InChI Key WAPWUDGWSZWAAA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.16
ALogP
8
HBA
3
HBD
106.0
PSA (Ų)
0.44
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 C22H24ClN7O2
MW 453.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.15 9.15 0.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.8 5.842 16.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.025 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2143.0 nM 5.67 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2762.0 nM 5.56 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 5581.0 nM 5.25 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 11820.0 nM 4.93 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 Tyrosine-protein kinase JAK3 1
26258521 10.1021/acs.jmedchem.5b00710 Liver 1

Data from ChEMBL 36 via Core Engine