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Compound Detail

CHEMBL4286103

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CC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286103
Phase Preclinical
Structure Type MOL
InChI Key ZDNBWZRRFSXDFS-GOSISDBHSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.98
ALogP
7
HBA
1
HBD
113.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O4
MW 445.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 9 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.47 8.47 3.4 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.53 7.53 29.6 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.13 7.13 73.7 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.94 6.94 114.0 2
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5070.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 3.37 nM 8.47 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 3.37 nM 8.47 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 29.6 nM 7.53 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 29.6 nM 7.53 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 73.66 nM 7.13 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 73.7 nM 7.13 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK3 IC50 = 114.4 nM 6.94 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 114.0 nM 6.94 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 5070.0 nM 5.29 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 Unchecked 7
30460842 10.1021/acs.jmedchem.8b00510 No relevant target 3
30460842 10.1021/acs.jmedchem.8b00510 ADMET 3
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

Data from ChEMBL 36 via Core Engine