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Compound Detail

CHEMBL3601117

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

Basic Information

ChEMBL ID CHEMBL3601117
Phase Preclinical
Structure Type MOL
InChI Key XJNNYIYLIOIBTD-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
4.23
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 C22H26ClN7O2
MW 455.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.88

Activity Summary

IC50 5 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.41 5.75 39.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.02167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 39.0 nM 7.41 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 1576.0 nM 5.8 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 2370.0 nM 5.62 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 9081.0 nM 5.04 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 13157.0 nM 4.88 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