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Compound Detail

CHEMBL5271559

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NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271559
Phase Preclinical
Structure Type MOL
InChI Key PYJOHIHCMNCVLZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
3.42
ALogP
6
HBA
4
HBD
113.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN5O2
MW 355.79
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.68 5.68 2094.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.5 5.5 3154.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.49 5.49 3272.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.34 5.34 4563.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 3.333 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 = 2094.0 nM 5.68 Inhibition of GST-fused Tyk2 (888 to 1187 residues) (unknown origin) using FITC-... 37312861
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2094.0 nM 5.68 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK2 IC50 = 3154.0 nM 5.5 Inhibition of GST-fused JAK2 (808 to 1132 residues) (unknown origin) using Carbo... 37312861
Tyrosine-protein kinase JAK2 IC50 = 3154.0 nM 5.5 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK1 IC50 = 3272.0 nM 5.49 Inhibition of GST-fused JAK1 (866 to 1154 residues) (unknown origin) using FITC-... 37312861
Tyrosine-protein kinase JAK1 IC50 = 3272.0 nM 5.49 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK3 IC50 = 4563.0 nM 5.34 Inhibition of GST-fused JAK3 (811 to 1124 residues) (unknown origin) using Carbo... 37312861
Tyrosine-protein kinase JAK3 IC50 = 4563.0 nM 5.34 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573

Literature References

PubMed DOI Target Context # Activities
37906573 10.1021/acs.jmedchem.3c01735 ADMET 2
37312861 10.1021/acsmedchemlett.3c00169 JAK3/JAK1 2
37906573 10.1021/acs.jmedchem.3c01735 JAK3/JAK1 2
37312861 10.1021/acsmedchemlett.3c00169 Receptor-type tyrosine-protein kinase FLT3 1
37906573 10.1021/acs.jmedchem.3c01735 JAK2/JAK1 1
37906573 10.1021/acs.jmedchem.3c01735 Non-receptor tyrosine-protein kinase TYK2 1
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK3 1
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK2 1
37906573 10.1021/acs.jmedchem.3c01735 Tyrosine-protein kinase JAK1 1
37312861 10.1021/acsmedchemlett.3c00169 Unchecked 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase Lck 1
37312861 10.1021/acsmedchemlett.3c00169 Serine/threonine-protein kinase 4 1
37312861 10.1021/acsmedchemlett.3c00169 Glycogen synthase kinase-3 beta 1
37312861 10.1021/acsmedchemlett.3c00169 Interleukin-1 receptor-associated kinase 4 1
37312861 10.1021/acsmedchemlett.3c00169 Aurora kinase A 1
37312861 10.1021/acsmedchemlett.3c00169 Vascular endothelial growth factor receptor 2 1
37312861 10.1021/acsmedchemlett.3c00169 Non-receptor tyrosine-protein kinase TYK2 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK3 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK2 1
37312861 10.1021/acsmedchemlett.3c00169 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine