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Compound Detail

CHEMBL3601718

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C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601718
Phase Preclinical
Structure Type MOL
InChI Key CESTYGNRGNQROA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.03
ALogP
8
HBA
3
HBD
94.7
PSA (Ų)
0.39
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 C27H33N7O2
MW 487.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.51 7.51 31.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.496 1089.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 31.0 nM 7.51 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 1089.0 nM 5.96 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3163.0 nM 5.5 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 3822.0 nM 5.42 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 4094.0 nM 5.39 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 6185.0 nM 5.21 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

Data from ChEMBL 36 via Core Engine