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Compound Detail

CHEMBL6017439

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CNc1cc(Nc2cccn([C@@H]3CCOC3)c2=O)nc2c(C(=O)NC3CCC3)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6017439
Phase Preclinical
Structure Type MOL
InChI Key BLTHAYHTNBJHFQ-CQSZACIVSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
1.92
ALogP
9
HBA
3
HBD
114.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N7O3
MW 423.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

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