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Compound Detail

CHEMBL5395839

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CCOC(=O)COc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395839
Phase Preclinical
Structure Type MOL
InChI Key SEYRFWCGCDMTOA-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
3.66
ALogP
8
HBA
3
HBD
128.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O4
MW 441.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 7 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.27 7.27 54.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.16 7.16 69.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.16 7.16 69.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.12 7.12 76.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.85 5.985 141.0 2
JAK2/JAK1
CHEMBL3038492
 IC50 6.73 6.73 185.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 54.0 nM 7.27 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK1 IC50 = 69.0 nM 7.16 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK3 IC50 = 69.0 nM 7.16 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK2 IC50 = 76.0 nM 7.12 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573
JAK3/JAK1 IC50 = 141.0 nM 6.85 Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincub... 37906573
JAK2/JAK1 IC50 = 185.0 nM 6.73 Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincub... 37906573
JAK3/JAK1 IC50 = 7530.0 nM 5.12 Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubat... 37906573

Literature References

PubMed DOI Target Context # Activities
37906573 10.1021/acs.jmedchem.3c01735 JAK3/JAK1 2
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK1 1
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK2 1
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK3 1
37906573 10.1021/acs.jmedchem.3c01735 Non-receptor tyrosine-protein kinase TYK2 1
37906573 10.1021/acs.jmedchem.3c01735 JAK2/JAK1 1
37906573 10.1021/acs.jmedchem.3c01735 ADMET 1

Data from ChEMBL 36 via Core Engine