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Compound Detail

CHEMBL190453

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CN(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190453
Phase Preclinical
Structure Type MOL
InChI Key LFQIWJLAFCSXKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
1.41
ALogP
9
HBA
3
HBD
135.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F2N7O3S
MW 465.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.89 6.89 130.0 1
HeLa
CHEMBL399
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B IC50 = 130.0 nM 6.89 Inhibition of Cyclin B-cyclin-dependent kinase 1 15974571
HeLa IC50 = 140.0 nM 6.85 In vitro inhibitory concentration against cell proliferation in human HeLa (cerv... 15974571

Literature References

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

Data from ChEMBL 36 via Core Engine