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Compound Detail

CHEMBL4088968

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Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088968
Phase Preclinical
Structure Type MOL
InChI Key YELPXAASZKFOBT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
3.91
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F4N3O2
MW 379.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 3 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 IC50 7.39 7.39 41.0 1
Jurkat
CHEMBL397
 IC50 5.65 5.65 2220.0 1
PBMC
CHEMBL613107
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 41.0 nM 7.39 Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 ... 28235702
Jurkat IC50 = 2220.0 nM 5.65 Antiproliferative activity against human Jurkat T cells assessed as DNA content ... 28235702
PBMC IC50 = 10700.0 nM 4.97 Immunosuppressive activity against human PBMC assessed as inhibition of PHA-stim... 28235702

Literature References

PubMed DOI Target Context # Activities
28235702 10.1016/j.ejmech.2017.02.017 Jurkat 3
28235702 10.1016/j.ejmech.2017.02.017 No relevant target 3
28235702 10.1016/j.ejmech.2017.02.017 Dihydrofolate reductase 1
28235702 10.1016/j.ejmech.2017.02.017 PBMC 1
28235702 10.1016/j.ejmech.2017.02.017 ADMET 1
28235702 10.1016/j.ejmech.2017.02.017 Unchecked 1

Data from ChEMBL 36 via Core Engine