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Compound Detail

CHEMBL5817856

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N#CC[C@H]1CC[C@H](n2c(CN/C(=N\O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5817856
Phase Preclinical
Structure Type MOL
InChI Key GKHBPPWDKONWDH-SAABIXHNSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.48
ALogP
6
HBA
3
HBD
114.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N7O
MW 427.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.0 9.65 0.1 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.92 8.635 1.2 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.85 8.695 1.4 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.18 7.085 65.8 2

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 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.5 nM 9.3 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 1.2 nM 8.92 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.4 nM 8.85 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.9 nM 8.54 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 4.5 nM 8.35 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 65.8 nM 7.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 102.0 nM 6.99 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

Data from ChEMBL 36 via Core Engine