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Compound Detail

CHEMBL5542121

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C[C@H]1C(=O)N(CC#N)c2cnc(Nc3cc(F)c(O)c(F)c3)nc2N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542121
Phase Preclinical
Structure Type MOL
InChI Key DISNHWOXECWJHV-QMMMGPOBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
1.90
ALogP
7
HBA
2
HBD
105.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14F2N6O2
MW 360.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase VRK1
CHEMBL1293199
 Ki 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase VRK1 Ki = 50.0 nM 7.3 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