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Compound Detail

CHEMBL295136

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

Basic Information

ChEMBL ID CHEMBL295136
Phase Preclinical
Structure Type MOL
InChI Key GFXMFSCCEVADLF-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.68
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.87
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 C13H17N3O2S2
MW 311.43
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.76

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.3 8.3 5.0 2
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.4 7.4 40.0 2
A2780
CHEMBL614004
 IC50 7.3 7.3 50.0 3
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.16 6.16 690.0 1
Cyclin-dependent kinase 4/cyclin D
CHEMBL2095942
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 5.0 nM 8.3 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 2/cyclin E IC50 = 5.0 nM 8.3 Inhibition of Cyclin-dependent kinase 2-cyclin E 15125971
Cyclin-dependent kinase 1/cyclin B IC50 = 40.0 nM 7.4 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
Cyclin-dependent kinase 1/cyclin B IC50 = 40.0 nM 7.4 Inhibition of cyclin-dependent kinase 1-cyclin B 15125971
A2780 IC50 = 50.0 nM 7.3 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
A2780 IC50 = 50.0 nM 7.3 Cytotoxic effect on human ovarian (A2780) cancer cell line 15125971
A2780 IC50 = 50.0 nM 7.3 Antiproliferative effect against human A2780 cell line was determined in a whole... 15027863
Cyclin-dependent kinase 4/cyclin D1 IC50 = 690.0 nM 6.16 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cycl... 12190313
Cyclin-dependent kinase 4/cyclin D IC50 = 690.0 nM 6.16 Inhibition of Cyclin-dependent kinase 4-cyclin D 15125971

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
15125971 10.1016/j.bmcl.2004.02.105 Cyclin-dependent kinase 1/cyclin B 1
15125971 10.1016/j.bmcl.2004.02.105 Cyclin-dependent kinase 2/cyclin E 1
15125971 10.1016/j.bmcl.2004.02.105 Cyclin-dependent kinase 4/cyclin D 1
15125971 10.1016/j.bmcl.2004.02.105 A2780 1
15027863 10.1021/jm0305568 Cyclin-dependent kinase 2/cyclin E 1
15027863 10.1021/jm0305568 A2780 1
15027863 10.1021/jm0305568 Mus musculus 1

Data from ChEMBL 36 via Core Engine