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Compound Detail

CHEMBL4238926

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NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238926
Phase Preclinical
Structure Type MOL
InChI Key DREIJXJRTLTGJC-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.01
ALogP
4
HBA
4
HBD
104.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O2
MW 326.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.26

Activity Summary

IC50 16 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.37 9.205 0.4 4
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.31 8.586 0.5 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.77 8.4175 1.7 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.32 8.3067 4.8 3

Pharmacokinetic Data

Parameter Value Units Species
CL 199.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.43 nM 9.37 Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795... 30145050
Tyrosine-protein kinase JAK1 IC50 = 0.49 nM 9.31 Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850... 30145050
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of human JAK3 kinase-domain using Biotin-Lyn-Substrate-2 as substrate... 30926315
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of JAK3 (unknown origin) in presence of Km ATP 31318208
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of JAK 3 (unknown origin) 33539089
Tyrosine-protein kinase JAK2 IC50 = 1.7 nM 8.77 Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826... 30145050
Tyrosine-protein kinase JAK1 IC50 = 3.9 nM 8.41 Inhibition of human JAK1 kinase-domain using Biotin-Lyn-Substrate-2 as substrate... 30926315
Tyrosine-protein kinase JAK1 IC50 = 3.9 nM 8.41 Inhibition of JAK 1 (unknown origin) 33539089
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Inhibition of JAK1 (unknown origin) in presence of Km ATP 31318208
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Inhibition of human JAK1 using Biotin-Lyn-Substrate-2 in presence of 1 mM ATP by... 33609659
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.8 nM 8.32 Inhibition of human TYK2 kinase domain using biotin-IRS1-substrate as substrate ... 30926315
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of human JAK2 kinase-domain using Biotin-Lyn-Substrate-2 as substrate... 30926315
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of JAK2 (unknown origin) in presence of Km ATP 31318208
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.0 nM 8.3 Inhibition of TYK2 JH1 domain (unknown origin) in presence of Km ATP 31318208
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of human JAK2 using Biotin-Lyn-Substrate-2 in presence of 1 mM ATP by... 33609659
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.0 nM 8.3 Inhibition of human Tyk2 using Biotin-Lyn-Substrate-2 in presence of 1 mM ATP by... 33609659

Literature References

PubMed DOI Target Context # Activities
31318208 10.1021/acs.jmedchem.9b00444 Tyrosine-protein kinase JAK2 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK1 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK3 1
33609659 10.1016/j.bmcl.2021.127862 Non-receptor tyrosine-protein kinase TYK2 1
33609659 10.1016/j.bmcl.2021.127862 Tyrosine-protein kinase JAK3 1
33609659 10.1016/j.bmcl.2021.127862 Tyrosine-protein kinase JAK2 1
33609659 10.1016/j.bmcl.2021.127862 Tyrosine-protein kinase JAK1 1
31318208 10.1021/acs.jmedchem.9b00444 Non-receptor tyrosine-protein kinase TYK2 1
31318208 10.1021/acs.jmedchem.9b00444 Tyrosine-protein kinase JAK3 1
30145050 10.1016/j.bmc.2018.08.005 ADMET 1
31318208 10.1021/acs.jmedchem.9b00444 Tyrosine-protein kinase JAK1 1
30926315 10.1016/j.bmc.2019.03.048 Tyrosine-protein kinase JAK1 1
30926315 10.1016/j.bmc.2019.03.048 Tyrosine-protein kinase JAK2 1
30926315 10.1016/j.bmc.2019.03.048 Tyrosine-protein kinase JAK3 1
30926315 10.1016/j.bmc.2019.03.048 Non-receptor tyrosine-protein kinase TYK2 1
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK3 1
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK1 1
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine