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Compound Detail

CHEMBL4804058

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CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4804058
Phase Preclinical
Structure Type MOL
InChI Key XPHMHCUYKWFASJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.39
ALogP
8
HBA
3
HBD
131.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O3
MW 419.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

EC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 EC50 8.28 8.28 5.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 EC50 = 5.22 nM 8.28 Probe Displacement Assay: The probe displacement assay is conducted as follows: ... -

Data from ChEMBL 36 via Core Engine