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Compound Detail

CHEMBL3780091

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N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780091
Phase Preclinical
Structure Type MOL
InChI Key JLWGOAGEDWMEBT-TXEJJXNPSA-N
12
Targets
14
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.60
ALogP
4
HBA
4
HBD
99.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

IC50 14 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.0 9.26 0.1 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.82 8.82 1.5 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 IC50 8.7 8.7 2.0 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 8.7 8.7 2.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.6 8.6 2.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.4 7.86 4.0 2
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.4 8.4 4.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.3 8.3 5.0 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
 IC50 8.26 8.26 5.5 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 8.05 8.05 9.0 1
PBMC
CHEMBL613107
 IC50 7.77 7.77 17.0 1
Whole blood
CHEMBL2367373
 IC50 7.4 7.4 40.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Homo sapiens
CL 12.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.1 nM 10.0 Inhibition of JAK1 (unknown origin) 26927423
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.5 nM 8.82 Inhibition of TYK2 (unknown origin) 26927423
NUAK family SNF1-like kinase 1 IC50 = 2.0 nM 8.7 Inhibition of NUAK1 (unknown origin) 26927423
Serine/threonine-protein kinase BRSK1 IC50 = 2.0 nM 8.7 Inhibition of BRSK1 (unknown origin) 26927423
Tyrosine-protein kinase JAK3 IC50 = 2.5 nM 8.6 Inhibition of JAK3 (unknown origin) 26927423
Tyrosine-protein kinase JAK1 IC50 = 3.0 nM 8.52 Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MC... 26927423
Tyrosine-protein kinase JAK2 IC50 = 4.0 nM 8.4 Inhibition of JAK2 (unknown origin) 26927423
Serine/threonine-protein kinase SIK2 IC50 = 4.0 nM 8.4 Inhibition of SNF1LK2 (unknown origin) 26927423
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5.0 nM 8.3 Inhibition of FLT3 (unknown origin) 26927423
5'-AMP-activated protein kinase catalytic subunit alpha-1 IC50 = 5.5 nM 8.26 Inhibition of AMPKa1 (unknown origin) 26927423
Platelet-derived growth factor receptor alpha IC50 = 9.0 nM 8.05 Inhibition of PDGFRA (unknown origin) 26927423
PBMC IC50 = 17.0 nM 7.77 Inhibition IL-7-indcued STAT5 phosphorylation in human PBMC cells by flow cytome... 26927423
Whole blood IC50 = 40.0 nM 7.4 Inhibition IL-7-indcued STAT5 phosphorylation in rat whole blood by flow cytomet... 26927423
Tyrosine-protein kinase JAK2 IC50 = 48.0 nM 7.32 Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated c... 26927423

Literature References

PubMed DOI Target Context # Activities
26927423 10.1016/j.bmcl.2016.02.035 Unchecked 8
26927423 10.1016/j.bmcl.2016.02.035 Tyrosine-protein kinase JAK1 2
26927423 10.1016/j.bmcl.2016.02.035 Tyrosine-protein kinase JAK2 2
26927423 10.1016/j.bmcl.2016.02.035 Non-receptor tyrosine-protein kinase TYK2 1
26927423 10.1016/j.bmcl.2016.02.035 Tyrosine-protein kinase JAK3 1
26927423 10.1016/j.bmcl.2016.02.035 Liver microsome 1
26927423 10.1016/j.bmcl.2016.02.035 ADMET 1
26927423 10.1016/j.bmcl.2016.02.035 PBMC 1
26927423 10.1016/j.bmcl.2016.02.035 Whole blood 1
26927423 10.1016/j.bmcl.2016.02.035 NUAK family SNF1-like kinase 1 1
26927423 10.1016/j.bmcl.2016.02.035 Serine/threonine-protein kinase BRSK1 1
26927423 10.1016/j.bmcl.2016.02.035 Serine/threonine-protein kinase SIK2 1
26927423 10.1016/j.bmcl.2016.02.035 Receptor-type tyrosine-protein kinase FLT3 1
26927423 10.1016/j.bmcl.2016.02.035 5'-AMP-activated protein kinase catalytic subunit alpha-1 1
26927423 10.1016/j.bmcl.2016.02.035 Platelet-derived growth factor receptor alpha 1

Data from ChEMBL 36 via Core Engine