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Compound Detail

CHEMBL5901873

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N#C[C@@H]1C[C@H](N2CCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5901873
Phase Preclinical
Structure Type MOL
InChI Key XWCANLMOBFDTMY-FDQGKXFDSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N6O
MW 432.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.7 8.7 2.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.92 6.92 120.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.62 6.62 240.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 120.0 nM 6.92 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 120.0 nM 6.92 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 240.0 nM 6.62 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 240.0 nM 6.62 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 10000.0 nM 5.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 10000.0 nM 5.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -

Data from ChEMBL 36 via Core Engine