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Compound Detail

CHEMBL2387217

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NC(=O)[C@@H]1C[C@@H]1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387217
Phase Preclinical
Structure Type MOL
InChI Key KBRRGVANIWZIIS-ZJUUUORDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.2
MW (Da)
2.70
ALogP
4
HBA
3
HBD
114.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14Cl2N4O3
MW 393.23
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 7.96 7.96 11.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 11.1 nM 7.96 Inhibition of TYK2 (unknown origin) 23668484

Literature References

PubMed DOI Target Context # Activities
23668484 10.1021/jm400266t Unchecked 2
23668484 10.1021/jm400266t Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine