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Compound Detail

CHEMBL2206059

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CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206059
Phase Preclinical
Structure Type MOL
InChI Key IQHKHGHDPGFXAV-MISXGVKJSA-N
4
Targets
15
Activities
3
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
2.32
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.75
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 C17H21N5O2S
MW 359.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.88

Activity Summary

IC50 12 meas. best 9.0
EC50 2 meas. best 7.89
Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.7 9.7 0.2 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.0 9.0 1.0 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 EC50 7.89 7.41 13.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.85 6.85 140.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.72 6.72 190.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.02 6.02 950.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 790.81 ng.hr.mL-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.0 mL.min-1.kg-1 Homo sapiens
CL 4.2 mL.min-1.kg-1 Homo sapiens
F 79.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.2 nM 9.7 Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-car... 23107482
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK1 EC50 = 13.0 nM 7.89 Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT... 23107482
Tyrosine-protein kinase JAK1 EC50 = 118.0 nM 6.93 Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT... 23107482
Non-receptor tyrosine-protein kinase TYK2 IC50 = 140.0 nM 6.85 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 140.0 nM 6.85 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 140.0 nM 6.85 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 190.0 nM 6.72 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK2 IC50 = 190.0 nM 6.72 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 190.0 nM 6.72 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 950.0 nM 6.02 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK3 IC50 = 950.0 nM 6.02 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 950.0 nM 6.02 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -

Literature References

PubMed DOI Target Context # Activities
23107482 10.1016/j.bmcl.2012.10.008 Rattus norvegicus 5
23107482 10.1016/j.bmcl.2012.10.008 Unchecked 4
23107482 10.1016/j.bmcl.2012.10.008 Tyrosine-protein kinase JAK1 4
23107482 10.1016/j.bmcl.2012.10.008 Cytochrome P450 2D6 2
23107482 10.1016/j.bmcl.2012.10.008 Cytochrome P450 2C19 2
23107482 10.1016/j.bmcl.2012.10.008 Cytochrome P450 2C9 2
23107482 10.1016/j.bmcl.2012.10.008 Cytochrome P450 3A4 2
23107482 10.1016/j.bmcl.2012.10.008 Cytochrome P450 1A2 2
23107482 10.1016/j.bmcl.2012.10.008 Leucine-rich repeat serine/threonine-protein kinase 2 1
23107482 10.1016/j.bmcl.2012.10.008 Macrophage colony-stimulating factor 1 receptor 1
23107482 10.1016/j.bmcl.2012.10.008 MDCK 1
23107482 10.1016/j.bmcl.2012.10.008 No relevant target 1
23107482 10.1016/j.bmcl.2012.10.008 Hepatocyte 1
23107482 10.1016/j.bmcl.2012.10.008 Liver microsomes 1

Data from ChEMBL 36 via Core Engine