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Compound Detail

CHEMBL3601116

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

Basic Information

ChEMBL ID CHEMBL3601116
Phase Preclinical
Structure Type MOL
InChI Key KWKDNNIHHPRNPB-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
3.84
ALogP
8
HBA
3
HBD
106.0
PSA (Ų)
0.31
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 C21H24ClN7O2
MW 441.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.94

Activity Summary

IC50 5 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.66 5.792 22.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2291.0 nM 5.64 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 3137.0 nM 5.5 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 6211.0 nM 5.21 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 11169.0 nM 4.95 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