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Compound Detail

CHEMBL161341

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COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161341
Phase Preclinical
Structure Type MOL
InChI Key FLYFDHXKIIGVLZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O4S
MW 458.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.52 5.52 3000.0 1
L1210
CHEMBL386
 IC50 5.34 5.34 4600.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3000.0 nM 5.52 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 4600.0 nM 5.34 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
GC3/MTK- IC50 = 10000.0 nM 5.0 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 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