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Compound Detail

CHEMBL5782734

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CCC1(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@H](Nc2nc(Nc4cc(C)[nH]n4)cc4nc(CN5CCC(F)(F)CC5)ccc24)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5782734
Phase Preclinical
Structure Type MOL
InChI Key NDUJHLLYQFUCSZ-WBDAEOGXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
5.32
ALogP
8
HBA
3
HBD
119.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40F2N8O2S
MW 614.77
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.86

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