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Compound Detail

CHEMBL170177

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170177
Phase Preclinical
Structure Type MOL
InChI Key XUEFYXLUOSRUFA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
3.58
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.62
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 C20H16F3N3O3S
MW 435.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.56 5.56 2750.0 1
L1210
CHEMBL386
 IC50 5.56 5.56 2750.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.56 5.56 2750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2750.0 nM 5.56 Inhibition of murine L1210 cell line tissue culture growth 8632414
CCRF-CEM IC50 = 2750.0 nM 5.56 Activity for growth inhibition in tissue culture of human leukemias (CCRF-CEM). ... 8632414
GC3/MTK- IC50 = 2750.0 nM 5.56 Activity for growth inhibition in tissue culture of thymidine kinase-deficient h... 8632414

Literature References

PubMed DOI Target Context # Activities
8632414 10.1021/jm9502652 Thymidylate synthase 4
8632414 10.1021/jm9502652 L1210 2
8632414 10.1021/jm9502652 CCRF-CEM 1
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine