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Compound Detail

CHEMBL3601118

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

Basic Information

ChEMBL ID CHEMBL3601118
Phase Preclinical
Structure Type MOL
InChI Key IKGAWMMRFJVOML-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.9
MW (Da)
4.05
ALogP
8
HBA
3
HBD
106.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClF2N7O2
MW 463.88
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.92

Activity Summary

IC50 4 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 7.35 5.4933 45.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.04333 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 = 45.0 nM 7.35 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 23510.0 nM 4.63 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 31496.0 nM 4.5 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 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