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Compound Detail

CHEMBL162592

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COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(N)=N4)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162592
Phase Preclinical
Structure Type MOL
InChI Key FMJQMTWFRARHDC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.98
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.43
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 C27H25N3O3S
MW 471.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.51 6.51 310.0 1
CCRF-CEM
CHEMBL382
 IC50 6.4 6.4 400.0 1
GC3/MTK-
CHEMBL614157
 IC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 310.0 nM 6.51 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 400.0 nM 6.4 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 970.0 nM 6.01 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