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Compound Detail

CHEMBL5420083

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CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420083
Phase Preclinical
Structure Type MOL
InChI Key FQIYFTOVASBCBB-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.18
ALogP
8
HBA
3
HBD
128.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O4
MW 421.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.72 7.72 19.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.68 7.68 21.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.58 7.58 26.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.25 7.25 56.0 1
JAK2/JAK1
CHEMBL3038492
 IC50 7.24 7.24 58.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.1 6.045 80.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens
T1/2 0.2 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 19.0 nM 7.72 Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... 37906573
Non-receptor tyrosine-protein kinase TYK2 IC50 = 21.0 nM 7.68 Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... 37906573
Tyrosine-protein kinase JAK2 IC50 = 26.0 nM 7.58 Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... 37906573
Tyrosine-protein kinase JAK3 IC50 = 56.0 nM 7.25 Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... 37906573
JAK2/JAK1 IC50 = 58.0 nM 7.24 Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincub... 37906573
JAK3/JAK1 IC50 = 80.0 nM 7.1 Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincub... 37906573
JAK3/JAK1 IC50 = 10204.0 nM 4.99 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 ADMET 4
37906573 10.1021/acs.jmedchem.3c01735 No relevant target 4
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