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Compound Detail

CHEMBL263955

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CC(C)(C)C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263955
Phase Preclinical
Structure Type MOL
InChI Key WKTFFSVUCQARKP-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.71
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O2S2
MW 353.51
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.77 7.77 17.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.05 7.05 90.0 1
A2780
CHEMBL614004
 IC50 6.6 6.6 250.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.46 5.46 3480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 17.0 nM 7.77 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 1/cyclin B IC50 = 90.0 nM 7.05 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
A2780 IC50 = 250.0 nM 6.6 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3480.0 nM 5.46 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
12190313 10.1021/jm0201520 A2780 1

Data from ChEMBL 36 via Core Engine