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Compound Detail

CHEMBL2387219

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O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2nn[nH]n2)c1)c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387219
Phase Preclinical
Structure Type MOL
InChI Key SXPOSQNAHUKWLG-ZJUUUORDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.2
MW (Da)
2.90
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.59
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 C17H13Cl2N7O2
MW 418.24
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

Ki 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 1.3 nM 8.89 Inhibition of TYK2 (unknown origin) 23668484

Literature References

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

Data from ChEMBL 36 via Core Engine