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Compound Detail

CHEMBL5403897

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CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403897
Phase Preclinical
Structure Type MOL
InChI Key MJGQOHCTNGEHDC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
3.82
ALogP
7
HBA
3
HBD
119.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O3
MW 425.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.77 7.77 17.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.77 7.77 17.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.75 7.75 18.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.7 7.7 20.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.62 6.265 24.0 2
JAK2/JAK1
CHEMBL3038492
 IC50 7.22 7.22 60.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens
T1/2 0.2333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 17.0 nM 7.77 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573
Non-receptor tyrosine-protein kinase TYK2 IC50 = 17.0 nM 7.77 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK3 IC50 = 18.0 nM 7.75 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK1 IC50 = 20.0 nM 7.7 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
JAK3/JAK1 IC50 = 24.0 nM 7.62 Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincub... 37906573
JAK2/JAK1 IC50 = 60.0 nM 7.22 Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincub... 37906573
JAK3/JAK1 IC50 = 12178.0 nM 4.91 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 No relevant target 4
37906573 10.1021/acs.jmedchem.3c01735 ADMET 3
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 C-C motif chemokine 17 1

Data from ChEMBL 36 via Core Engine