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Compound Detail

CHEMBL190955

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Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190955
Phase Preclinical
Structure Type MOL
InChI Key VFSMIYUTPJLQEV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.75
ALogP
8
HBA
2
HBD
123.2
PSA (Ų)
0.60
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 C20H20F2N6O3S
MW 462.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B IC50 = 540.0 nM 6.27 Inhibition of Cyclin B-cyclin-dependent kinase 1 15974571

Literature References

PubMed DOI Target Context # Activities
15974571 10.1021/jm050267e Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine