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Compound Detail

CHEMBL5417474

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CCOC(=O)CCc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417474
Phase Preclinical
Structure Type MOL
InChI Key ALHCHCZKMLGTHT-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
4.21
ALogP
7
HBA
3
HBD
119.2
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 C22H22ClN5O3
MW 439.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

IC50 7 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.6 7.6 25.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.6 7.6 25.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.57 7.57 27.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.43 7.43 37.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.77 6.185 171.0 2
JAK2/JAK1
CHEMBL3038492
 IC50 6.73 6.73 185.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 25.0 nM 7.6 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK3 IC50 = 25.0 nM 7.6 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK1 IC50 = 27.0 nM 7.57 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
Non-receptor tyrosine-protein kinase TYK2 IC50 = 37.0 nM 7.43 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
JAK3/JAK1 IC50 = 171.0 nM 6.77 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 = 2502.0 nM 5.6 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