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Compound Detail

CHEMBL5787435

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CNc1cc(Nc2cccnc2OC2CCCCC2)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5787435
Phase Preclinical
Structure Type MOL
InChI Key VDVNUQFFOTXKTH-WBVHZDCISA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.46
ALogP
8
HBA
3
HBD
105.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FN7O2
MW 439.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

Kd 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 9.22 9.22 0.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Kd = 0.6 nM 9.22 TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in... -
Non-receptor tyrosine-protein kinase TYK2 Kd = 0.6 nM 9.22 TYK2 JH2 Domain Binding Assay: Binding constants for compounds against the JH2 d... -
Non-receptor tyrosine-protein kinase TYK2 Kd = 0.6 nM 9.22 TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in... -

Data from ChEMBL 36 via Core Engine