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Compound Detail

CHEMBL5279787

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CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279787
Phase Preclinical
Structure Type MOL
InChI Key LGYAXXBEAXZUNZ-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
4.25
ALogP
8
HBA
3
HBD
128.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN5O4
MW 427.85
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.28 6.28 52.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.23 7.23 59.0 2
JAK2/JAK1
CHEMBL3038492
 IC50 7.15 7.15 71.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 7.15 7.15 71.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.12 7.12 76.0 2
JAK3/JAK1
CHEMBL3038491
 IC50 6.94 6.94 116.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.88 6.88 131.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Homo sapiens
T1/2 0.1167 hr Homo sapiens
T1/2 0.06667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 52.0 nM 7.28 Inhibition of GST-fused JAK2 (808 to 1132 residues) (unknown origin) using Carbo... 37312861
Non-receptor tyrosine-protein kinase TYK2 IC50 = 59.0 nM 7.23 Inhibition of GST-fused Tyk2 (888 to 1187 residues) (unknown origin) using FITC-... 37312861
Non-receptor tyrosine-protein kinase TYK2 IC50 = 59.0 nM 7.23 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
JAK1/TYK2 IC50 = 71.0 nM 7.15 Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha s... 37312861
JAK2/JAK1 IC50 = 71.0 nM 7.15 Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincub... 37906573
Tyrosine-protein kinase JAK3 IC50 = 76.0 nM 7.12 Inhibition of GST-fused JAK3 (811 to 1124 residues) (unknown origin) using Carbo... 37312861
Tyrosine-protein kinase JAK3 IC50 = 76.0 nM 7.12 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573
JAK3/JAK1 IC50 = 116.0 nM 6.94 Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimu... 37312861
JAK3/JAK1 IC50 = 116.0 nM 6.94 Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincub... 37906573
Tyrosine-protein kinase JAK1 IC50 = 131.0 nM 6.88 Inhibition of GST-fused JAK1 (866 to 1154 residues) (unknown origin) using FITC-... 37312861
Tyrosine-protein kinase JAK1 IC50 = 131.0 nM 6.88 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK2 IC50 = 5223.0 nM 5.28 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573

Literature References

PubMed DOI Target Context # Activities
37906573 10.1021/acs.jmedchem.3c01735 ADMET 3
37312861 10.1021/acsmedchemlett.3c00169 JAK3/JAK1 2
37906573 10.1021/acs.jmedchem.3c01735 JAK3/JAK1 2
37312861 10.1021/acsmedchemlett.3c00169 JAK1/TYK2 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK1 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK2 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK3 1
37312861 10.1021/acsmedchemlett.3c00169 Non-receptor tyrosine-protein kinase TYK2 1
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

Data from ChEMBL 36 via Core Engine