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Compound Detail

CHEMBL4278853

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CC[C@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278853
Phase Preclinical
Structure Type MOL
InChI Key OPJAHFPWRJDNDC-OAHLLOKOSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N4O4
MW 462.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 9 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.36 7.36 43.8 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.06 7.06 87.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.85 6.85 140.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.47 6.47 336.0 2
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 43.78 nM 7.36 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 43.8 nM 7.36 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK3 IC50 = 87.03 nM 7.06 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 87.0 nM 7.06 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 140.2 nM 6.85 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 140.0 nM 6.85 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 336.3 nM 6.47 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 336.0 nM 6.47 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 3660.0 nM 5.44 Inhibition of cell proliferation of IL2-activated and CD3 and CD28 antibody-stim... 30460842

Literature References

PubMed DOI Target Context # Activities
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 2
30460842 10.1021/acs.jmedchem.8b00510 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK1 1
30460842 10.1021/acs.jmedchem.8b00510 Unchecked 1

Data from ChEMBL 36 via Core Engine