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Compound Detail

CHEMBL4292341

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N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292341
Phase Preclinical
Structure Type MOL
InChI Key INXMROPBPUKGSQ-FQEVSTJZSA-N
6
Targets
8
Activities
1
Assay Types
4
PK Parameters
19
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.84
ALogP
5
HBA
3
HBD
97.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5O
MW 381.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.3 7.57 0.5 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.13 6.13 733.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 5.72 5.72 1900.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 5.52 5.52 2990.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 5.45 5.45 3540.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 5.05 5.05 8960.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.0 hr Homo sapiens
T1/2 1.15 hr -
T1/2 0.9833 hr Rattus norvegicus
T1/2 0.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.5 nM 9.3 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK3 IC50 = 78.0 nM 7.11 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK3 IC50 = 498.0 nM 6.3 Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... 30423248
Tyrosine-protein kinase JAK1 IC50 = 733.0 nM 6.13 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Cytoplasmic tyrosine-protein kinase BMX IC50 = 1900.0 nM 5.72 Inhibition of BMX (unknown origin) in presence of 1 mM ATP concentration 30423248
Tyrosine-protein kinase TXK IC50 = 2990.0 nM 5.52 Inhibition of TXK (unknown origin) in presence of 1 mM ATP concentration 30423248
Receptor tyrosine-protein kinase erbB-4 IC50 = 3540.0 nM 5.45 Inhibition of HER4 (unknown origin) in presence of 1 mM ATP concentration 30423248
Tyrosine-protein kinase Tec IC50 = 8960.0 nM 5.05 Inhibition of TEC (unknown origin) in presence of 1 mM ATP concentration 30423248

Literature References

PubMed DOI Target Context # Activities
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK3 7
30423248 10.1021/acs.jmedchem.8b01308 Unchecked 5
30423248 10.1021/acs.jmedchem.8b01308 ADMET 3
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK1 2
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase TXK 1
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase Tec 1
30423248 10.1021/acs.jmedchem.8b01308 Dual specificity mitogen-activated protein kinase kinase 7 1
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase ITK/TSK 1
30423248 10.1021/acs.jmedchem.8b01308 Receptor tyrosine-protein kinase erbB-4 1
30423248 10.1021/acs.jmedchem.8b01308 Receptor tyrosine-protein kinase erbB-2 1
30423248 10.1021/acs.jmedchem.8b01308 Epidermal growth factor receptor 1
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase BTK 1
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase Blk 1
30423248 10.1021/acs.jmedchem.8b01308 Cytoplasmic tyrosine-protein kinase BMX 1
30423248 10.1021/acs.jmedchem.8b01308 Protein kinase C beta type 1
30423248 10.1021/acs.jmedchem.8b01308 JAK1/TYK2 1
30423248 10.1021/acs.jmedchem.8b01308 No relevant target 1
30423248 10.1021/acs.jmedchem.8b01308 Non-receptor tyrosine-protein kinase TYK2 1
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine