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Compound Detail

CHEMBL444870

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444870
Phase Preclinical
Structure Type MOL
InChI Key SBWVINUEWOJRSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F3N4O
MW 396.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 2800.0 nM 5.55 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

Data from ChEMBL 36 via Core Engine