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Compound Detail

CHEMBL4761365

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CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761365
Phase Preclinical
Structure Type MOL
InChI Key ZAVSMABHFLBCSH-RHSMWYFYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.04
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN5O
MW 411.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 11 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.7 7.83 0.2 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.47 7.28 3.4 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.43 6.9167 3.7 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.07 7.05 8.5 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.97 6.97 106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.199 nM 9.7 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK3 IC50 = 3.36 nM 8.47 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK2 IC50 = 3.7 nM 8.43 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.5 nM 8.07 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK1 IC50 = 70.7 nM 7.15 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Vascular endothelial growth factor receptor 1 IC50 = 106.0 nM 6.97 Inhibition of recombinant human FLT1 (783 to end residues) assessed as residual ... 33428419
Tyrosine-protein kinase JAK1 IC50 = 230.0 nM 6.64 Inhibition of JAK1 pathway in human TF-1 cells assessed as decrease in IL6-induc... 33428419
Tyrosine-protein kinase JAK2 IC50 = 625.0 nM 6.2 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK2 IC50 = 760.0 nM 6.12 Inhibition of JAK2 pathway in human TF-1 cells assessed as decrease in IL3-induc... 33428419
Tyrosine-protein kinase JAK3 IC50 = 809.0 nM 6.09 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Non-receptor tyrosine-protein kinase TYK2 IC50 = 940.0 nM 6.03 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419

Literature References

PubMed DOI Target Context # Activities
33428419 10.1021/acs.jmedchem.0c01026 Unchecked 23
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK1 8
33428419 10.1021/acs.jmedchem.0c01026 ADMET 8
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK2 7
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK3 5
33428419 10.1021/acs.jmedchem.0c01026 Non-receptor tyrosine-protein kinase TYK2 5
33428419 10.1021/acs.jmedchem.0c01026 Vascular endothelial growth factor receptor 1 2
33428419 10.1021/acs.jmedchem.0c01026 Cytochrome P450 2D6 1
33428419 10.1021/acs.jmedchem.0c01026 Cytochrome P450 2C9 1
33428419 10.1021/acs.jmedchem.0c01026 Cytochrome P450 2C19 1
33428419 10.1021/acs.jmedchem.0c01026 Cytochrome P450 1A2 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase ABL1 1
33428419 10.1021/acs.jmedchem.0c01026 ALK tyrosine kinase receptor 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase Blk 1
33428419 10.1021/acs.jmedchem.0c01026 Cytoplasmic tyrosine-protein kinase BMX 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase BTK 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase CSK 1
33428419 10.1021/acs.jmedchem.0c01026 Epidermal growth factor receptor 1
33428419 10.1021/acs.jmedchem.0c01026 Ephrin type-A receptor 5 1
33428419 10.1021/acs.jmedchem.0c01026 Ribosomal protein S6 kinase beta-1 1

Data from ChEMBL 36 via Core Engine