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Compound Detail

CHEMBL5566532

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C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc2cc(C)no2)C(=O)[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566532
Phase Preclinical
Structure Type MOL
InChI Key MDEGBBIGDNYMHW-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
2.88
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F2N6O3
MW 440.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase VRK1
CHEMBL1293199
 Ki 7.58 7.58 26.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase VRK1 Ki = 26.5 nM 7.58 Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 ... 38780468

Literature References

PubMed DOI Target Context # Activities
38780468 10.1021/acs.jmedchem.3c02250 Serine/threonine-protein kinase VRK1 1

Data from ChEMBL 36 via Core Engine