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Compound Detail

CHEMBL4293578

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CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293578
Phase Preclinical
Structure Type MOL
InChI Key DHEBFJJCQBLOPI-KRWDZBQOSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.12
ALogP
6
HBA
1
HBD
106.0
PSA (Ų)
0.71
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 C20H20N6O2S
MW 408.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 8 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.24 7.9033 5.8 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.61 7.605 24.7 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.23 7.23 59.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.96 6.96 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 5.8 nM 8.24 Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in pres... 30108938
Tyrosine-protein kinase JAK1 IC50 = 5.8 nM 8.24 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 24.7 nM 7.61 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 25.0 nM 7.6 Inhibition of human TYK2 using GGMEDIYFEFMGGKKK as substrate after 40 mins in pr... 30108938
Tyrosine-protein kinase JAK2 IC50 = 59.0 nM 7.23 Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substr... 30108938
Tyrosine-protein kinase JAK1 IC50 = 58.6 nM 7.23 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Tyrosine-protein kinase JAK3 IC50 = 110.0 nM 6.96 Inhibition of human JAK3 using GGEEEEYFELVKKKK as substrate after 40 mins in pre... 30108938
Tyrosine-protein kinase JAK3 IC50 = 110.0 nM 6.96 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -

Literature References

PubMed DOI Target Context # Activities
30108938 10.1039/C7MD00568G ADMET 13
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK1 1
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK2 1
30108938 10.1039/C7MD00568G Unchecked 1
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK3 1
30108938 10.1039/C7MD00568G Non-receptor tyrosine-protein kinase TYK2 1
30108938 10.1039/C7MD00568G No relevant target 1
30108938 10.1039/C7MD00568G Cytochrome P450 1A2 1
30108938 10.1039/C7MD00568G Cytochrome P450 2A6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2B6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C8 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C9 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C19 1
30108938 10.1039/C7MD00568G Cytochrome P450 2D6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2E1 1
30108938 10.1039/C7MD00568G Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine