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Compound Detail

CHEMBL126997

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3c(F)cccc3F)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126997
Phase Preclinical
Structure Type MOL
InChI Key VAOAJUWPEYBTAB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.64
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.52
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 C18H18F2N4O2S2
MW 424.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.95

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 8.0 8.0 10.0 1
A2780
CHEMBL614004
 IC50 6.62 6.62 240.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 2.0 nM 8.7 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 1/cyclin B IC50 = 10.0 nM 8.0 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
A2780 IC50 = 240.0 nM 6.62 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
Cyclin-dependent kinase 4/cyclin D1 IC50 = 390.0 nM 6.41 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