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Compound Detail

CHEMBL3702942

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

Basic Information

ChEMBL ID CHEMBL3702942
Phase Preclinical
Structure Type MOL
InChI Key LHCPZEOULPJAHA-YVLXSGLVSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.97
ALogP
6
HBA
3
HBD
117.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5O2
MW 393.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.78

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.0 8.7 1.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.1 7.435 8.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.96 6.96 110.0 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 = 1.0 nM 9.0 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 8.0 nM 8.1 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Tyrosine-protein kinase JAK2 IC50 = 10.0 nM 8.0 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 150.0 nM 6.82 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 150.0 nM 6.82 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