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Compound Detail

CHEMBL295918

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CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295918
Phase Preclinical
Structure Type MOL
InChI Key DJKHLSSMJRYOLA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

480.7
MW (Da)
5.31
ALogP
8
HBA
1
HBD
97.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O4S2
MW 480.66
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2900.0 nM 5.54 Antiproliferative effect against human A2780 cell line was determined in a whole... 15027863

Literature References

PubMed DOI Target Context # Activities
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