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Compound Detail

CHEMBL3601723

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C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601723
Phase Preclinical
Structure Type MOL
InChI Key ANOFFSQRETVGHH-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.10
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N7O
MW 467.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.42

Activity Summary

IC50 6 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 8.1 6.082 8.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06167 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 = 8.0 nM 8.1 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 1315.0 nM 5.88 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2733.0 nM 5.56 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 2989.0 nM 5.52 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521
NON-PROTEIN TARGET IC50 = 4458.0 nM 5.35 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