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Compound Detail

CHEMBL3601109

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

Basic Information

ChEMBL ID CHEMBL3601109
Phase Preclinical
Structure Type MOL
InChI Key LGZQGMCNBJXRSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
2.55
ALogP
8
HBA
4
HBD
125.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN8O2
MW 440.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.95

Activity Summary

IC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.84 6.84 143.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2383 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 143.0 nM 6.84 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 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