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Compound Detail

CHEMBL339246

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CC(=O)Nc1ncc(SCC(=O)OCc2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339246
Phase Preclinical
Structure Type MOL
InChI Key GAKLEBKRWOEHHI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.94
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3S2
MW 322.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.47 6.47 340.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.62 5.62 2380.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.72 4.72 19060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 340.0 nM 6.47 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 1/cyclin B IC50 = 2380.0 nM 5.62 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
Cyclin-dependent kinase 4/cyclin D1 IC50 = 19060.0 nM 4.72 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cycl... 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 1/cyclin B 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine