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Compound Detail

CHEMBL4598367

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CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4598367
Phase Preclinical
Structure Type MOL
InChI Key KUHISBZXQSKCLH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.12
ALogP
8
HBA
3
HBD
126.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O3S
MW 398.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

EC50 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 EC50 8.18 8.18 6.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 EC50 = 6.57 nM 8.18 Probe Displacement Assay: The probe displacement assay is conducted as follows: ... -

Data from ChEMBL 36 via Core Engine