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Compound Detail

CHEMBL5191734

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191734
Phase Preclinical
Structure Type MOL
InChI Key RSEVUFDNBHHQMG-UDCKCYQBSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

600.1
MW (Da)
2.12
ALogP
11
HBA
3
HBD
124.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38ClN7O5
MW 600.12
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.89

Activity Summary

IC50 9 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.74 8.74 1.8 1
BaF3
CHEMBL614524
 IC50 7.7 7.3325 20.1 4
U-937
CHEMBL612794
 IC50 7.45 7.45 35.9 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.43 6.43 369.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.99 5.99 1031.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.81 5.81 1540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 1.8 nM 8.74 Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infecti... 35860875
BaF3 IC50 = 20.1 nM 7.7 Antiproliferative activity against mouse BaF3 cells harboring JAK3 M5111 mutant ... 35860875
U-937 IC50 = 35.9 nM 7.45 Antiproliferative activity against human U-937 cells harboring JAK3 M511135 muta... 35860875
BaF3 IC50 = 40.4 nM 7.39 Antiproliferative activity against mouse BaF3 parent cell measured after 72 hrs ... 35860875
BaF3 IC50 = 46.3 nM 7.33 Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK2 fusion pr... 35860875
BaF3 IC50 = 122.1 nM 6.91 Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK1 fusion pr... 35860875
Non-receptor tyrosine-protein kinase TYK2 IC50 = 369.0 nM 6.43 Inhibition of human TYK2 by FRET assay 35860875
Tyrosine-protein kinase JAK2 IC50 = 1031.0 nM 5.99 Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infecti... 35860875
Tyrosine-protein kinase JAK1 IC50 = 1540.0 nM 5.81 Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed... 35860875

Literature References

PubMed DOI Target Context # Activities
35860875 10.1021/acs.jmedchem.2c00922 BaF3 4
35860875 10.1021/acs.jmedchem.2c00922 Tyrosine-protein kinase JAK1 1
35860875 10.1021/acs.jmedchem.2c00922 Tyrosine-protein kinase JAK2 1
35860875 10.1021/acs.jmedchem.2c00922 Tyrosine-protein kinase JAK3 1
35860875 10.1021/acs.jmedchem.2c00922 Non-receptor tyrosine-protein kinase TYK2 1
35860875 10.1021/acs.jmedchem.2c00922 U-937 1

Data from ChEMBL 36 via Core Engine