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Compound Detail

CHEMBL4281492

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COC(=O)[C@@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281492
Phase Preclinical
Structure Type MOL
InChI Key ADEMHSKRIMQOSA-GOSISDBHSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.42
ALogP
7
HBA
1
HBD
95.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O5
MW 409.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 9 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.54 7.54 28.9 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.24 7.235 58.3 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.2 7.2 63.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.59 6.59 256.0 2
Unchecked
CHEMBL612545
 IC50 5.95 5.95 1120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 28.94 nM 7.54 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 28.9 nM 7.54 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 58.26 nM 7.24 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 58.3 nM 7.23 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 63.04 nM 7.2 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 63.0 nM 7.2 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 256.5 nM 6.59 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 256.0 nM 6.59 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 1120.0 nM 5.95 Inhibition of cell proliferation of IL2-activated and CD3 and CD28 antibody-stim... 30460842

Literature References

PubMed DOI Target Context # Activities
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 2
30460842 10.1021/acs.jmedchem.8b00510 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK1 1
30460842 10.1021/acs.jmedchem.8b00510 Unchecked 1
30460842 10.1021/acs.jmedchem.8b00510 Panel NCI-60 (60 carcinoma cell lines) 1
30460842 10.1021/acs.jmedchem.8b00510 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine