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Compound Detail

CHEMBL4279720

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C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279720
Phase Preclinical
Structure Type MOL
InChI Key PTCVBQDKOCSZKC-KRWDZBQOSA-N
4
Targets
8
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.86
ALogP
4
HBA
2
HBD
77.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5
MW 289.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.15 7.2275 0.7 4
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.3 7.77 5.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.15 7.15 71.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.75 6.75 179.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.05 hr Homo sapiens
T1/2 2.0 hr -
T1/2 6.0 hr Rattus norvegicus
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK1 IC50 = 5.0 nM 8.3 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Tyrosine-protein kinase JAK3 IC50 = 56.0 nM 7.25 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK3 IC50 = 56.0 nM 7.25 Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... 30423248
Tyrosine-protein kinase JAK1 IC50 = 57.0 nM 7.24 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Tyrosine-protein kinase JAK2 IC50 = 71.0 nM 7.15 Inhibition of recombinant human GST-tagged JAK2 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Non-receptor tyrosine-protein kinase TYK2 IC50 = 179.0 nM 6.75 Inhibition of recombinant human His-tagged TYK2 expressed in SF21/baculovirus ex... 30423248
Tyrosine-protein kinase JAK3 IC50 = 5480.0 nM 5.26 Inhibition of JAK3 in human whole blood assessed as reduction in IL15-induced ST... 30423248

Literature References

PubMed DOI Target Context # Activities
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK3 6
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 JAK2 1
30423248 10.1021/acs.jmedchem.8b01308 Non-receptor tyrosine-protein kinase TYK2 1
30423248 10.1021/acs.jmedchem.8b01308 No relevant target 1
30423248 10.1021/acs.jmedchem.8b01308 JAK1/TYK2 1
30423248 10.1021/acs.jmedchem.8b01308 Unchecked 1

Data from ChEMBL 36 via Core Engine