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Compound Detail

CHEMBL5561272

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C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(N)n[nH]c4c3)ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561272
Phase Preclinical
Structure Type MOL
InChI Key XCWZMDVHDKCZRP-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
1.49
ALogP
7
HBA
3
HBD
116.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N8O
MW 386.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase VRK1
CHEMBL1293199
 Ki 7.87 7.87 13.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase VRK1 Ki = 13.6 nM 7.87 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 2

Data from ChEMBL 36 via Core Engine