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Compound Detail

CHEMBL5994007

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CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2nnc(C)s2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5994007
Phase Preclinical
Structure Type MOL
InChI Key KDFXBTJLJCPPLJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.55
ALogP
10
HBA
3
HBD
126.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N8O2S
MW 448.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 EC50 8.15 8.15 7.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 EC50 = 7.13 nM 8.15 Probe Displacement Assay: The probe displacement assay is conducted as follows: ... -

Data from ChEMBL 36 via Core Engine