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Compound Detail

CHEMBL5986994

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COCCS(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@H](Nc1nc(Nc3cc(C)[nH]n3)cc3nc(CN4CCOCC4)ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5986994
Phase Preclinical
Structure Type MOL
InChI Key CJHSZNGHPRMQTL-WBDAEOGXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

584.8
MW (Da)
3.01
ALogP
10
HBA
3
HBD
137.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40N8O4S
MW 584.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.26 9.26 0.6 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.26 9.26 0.6 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 9.26 9.26 0.6 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.26 9.26 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK2 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK3 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK2 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK3 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -

Data from ChEMBL 36 via Core Engine