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Compound Detail

CHEMBL159039

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CN(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)c1ccc2c3c(cccc13)C(N)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159039
Phase Preclinical
Structure Type MOL
InChI Key QUTRWPWPKMTWOV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.37
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3S
MW 443.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

IC50 3 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 5.57 5.57 2700.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.39 5.39 4050.0 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 = 2700.0 nM 5.57 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 4050.0 nM 5.39 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