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Compound Detail

CHEMBL129475

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)OCc3ccccc3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129475
Phase Preclinical
Structure Type MOL
InChI Key AVZTYQBOJJCITC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
5.47
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S2
MW 403.53
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.82 6.82 150.0 1
A2780
CHEMBL614004
 IC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 150.0 nM 6.82 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
A2780 IC50 = 1040.0 nM 5.98 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 A2780 1

Data from ChEMBL 36 via Core Engine