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Compound Detail

CHEMBL5532198

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C#CCN1C(=O)[C@@H](C)N(CCC(C)C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532198
Phase Preclinical
Structure Type MOL
InChI Key IHZPRIAIJQSUAF-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.42
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2N5O2
MW 415.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase VRK1
CHEMBL1293199
 Ki 7.5 7.5 31.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase VRK1 Ki = 31.5 nM 7.5 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