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Compound Detail

CHEMBL2387114

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O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(CO)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387114
Phase Preclinical
Structure Type MOL
InChI Key GEJYAFDTICZTAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
3.48
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.74
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 C17H15Cl2N3O3
MW 380.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.29

Activity Summary

Ki 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 5.4 nM 8.27 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