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Compound Detail

CHEMBL3601106

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

Basic Information

ChEMBL ID CHEMBL3601106
Phase Preclinical
Structure Type MOL
InChI Key INKLRHQSPZLHEE-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.8
MW (Da)
4.20
ALogP
7
HBA
3
HBD
96.8
PSA (Ų)
0.47
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 C18H16ClF2N7O
MW 419.82
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.81

Activity Summary

IC50 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.85 8.85 1.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.68 6.086 21.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1733 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 1.4 nM 8.85 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 21.0 nM 7.68 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 994.0 nM 6.0 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 1686.0 nM 5.77 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3136.0 nM 5.5 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521
NON-PROTEIN TARGET IC50 = 3290.0 nM 5.48 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