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Compound Detail

CHEMBL172033

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

Basic Information

ChEMBL ID CHEMBL172033
Phase Preclinical
Structure Type MOL
InChI Key CCIWVDQRRNIYTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.42
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.65
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 C20H18F3N3O2
MW 389.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3400.0 nM 5.47 Inhibition of murine L1210 cell line tissue culture growth 8632414

Literature References

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

Data from ChEMBL 36 via Core Engine