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Compound Detail

CHEMBL162587

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CSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162587
Phase Preclinical
Structure Type MOL
InChI Key FKOZKZPIFLAEQA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.57
ALogP
5
HBA
1
HBD
66.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3S2
MW 474.61
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.68 5.68 2100.0 1
CCRF-CEM
CHEMBL382
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2100.0 nM 5.68 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 2800.0 nM 5.55 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093

Literature References

PubMed DOI Target Context # Activities
1542093 10.1021/jm00082a006 Thymidylate synthase 4
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine