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Compound Detail

CHEMBL1129

TRIFLURIDINE
💊 Approved Drug
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💊 Approved Drug
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1129
Name TRIFLURIDINE
Phase Approved
Structure Type MOL
InChI Key VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Therapeutic ✓ Yes

Known Names

F3dthd NSC-529182 NSC-75520 T.f.t. Trifluridina Trifluridine Trifluridine component of lonsurf Trifluridine component of s-95005 Trifluridine component of tas-102 Triherpine Viroptic
8
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
11
Known Names
17
Indications
1
Mechanisms

Molecular Properties

296.2
MW (Da)
-0.80
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1980
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Topical
USAN Stem -uridine
USAN Year 1977

Extended Properties

Molecular Formula C10H11F3N2O5
MW 296.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA inhibitor INHIBITOR DNA ✓ ✓

Indications

Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Eye Infections Herpes Simplex Keratoconjunctivitis Neoplasms Esophageal Neoplasms Breast Neoplasms Breast Neoplasms Cholangiocarcinoma Colonic Neoplasms Rectal Neoplasms Rectal Neoplasms Carcinoma, Non-Small-Cell Lung Stomach Neoplasms

ATC Classification

L01BC59
trifluridine, combinations
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
S01AD02
trifluridine
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS

Activity Summary

IC50 13 meas. best 8.28
EC50 5 meas. best 5.77
Ki 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.28 5.698 5.3 10
ADMET
CHEMBL612558
 IC50 7.7 7.7 20.0 1
Macacine alphaherpesvirus 1
CHEMBL3301403
 EC50 5.77 5.62 1700.0 2
Thymidine kinase
CHEMBL1075062
 IC50 5.7 5.7 2000.0 1
Duck hepatitis B virus
CHEMBL613761
 EC50 5.47 5.47 3370.0 1
Hepatitis B virus
CHEMBL613497
 EC50 4.47 4.47 33700.0 2
No relevant target
CHEMBL2362975
 IC50 4.2 4.2 63075.0 1
Thymidylate kinase
CHEMBL2361
 Ki 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.3 nM 8.28 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
ADMET IC50 = 20.0 nM 7.7 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
Unchecked IC50 = 616.7 nM 6.21 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 676.9 nM 6.17 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 857.7 nM 6.07 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Macacine alphaherpesvirus 1 EC50 = 1700.0 nM 5.77 Antiviral activity against Herpes B virus 24105 infected in african green monkey... 17438061
Unchecked IC50 = 1753.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Thymidine kinase IC50 = 2000.0 nM 5.7 Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosp... 17438061
Unchecked IC50 = 2603.4 nM 5.58 PubChem BioAssay. Increased HeLa cells in S-phase-IC50. (Class of assay: confi... -
Macacine alphaherpesvirus 1 EC50 = 3400.0 nM 5.47 Antiviral activity against Herpes B virus 32425 infected in african green monkey... 17438061
Duck hepatitis B virus EC50 = 3370.0 nM 5.47 Antiviral activity against DHBV infected in duck hepatocytes assessed as inhibit... 20857959
Unchecked IC50 = 3640.0 nM 5.44 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 6748.8 nM 5.17 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Hepatitis B virus EC50 = 33700.0 nM 4.47 Antiviral activity against drug resistant HBV infected in M204I cells assessed a... 20857959
Hepatitis B virus EC50 = 33700.0 nM 4.47 Antiviral activity against HBV assessed as inhibition of viral DNA replication 20857959
No relevant target IC50 = 63075.0 nM 4.2 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -
Unchecked IC50 = 66082.0 nM 4.18 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 76581.0 nM 4.12 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Thymidylate kinase Ki = 97000.0 nM 4.01 Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacteri... 12941330

Literature References

PubMed DOI Target Context # Activities
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
2840503 10.1021/jm00403a026 HL-60 4
20857959 10.1021/jm100803c Hepatitis B virus 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
17438061 10.1128/aac.01284-06 Macacine alphaherpesvirus 1 3
20863701 10.1016/j.bmcl.2010.08.120 Hepatitis B virus 3
3027328 10.1021/jm00157a022 Human alphaherpesvirus 2 3
3027328 10.1021/jm00157a022 Human alphaherpesvirus 1 3
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
20857959 10.1021/jm100803c Duck hepatitis B virus 3
6321735 10.1021/jm00369a009 Human alphaherpesvirus 1 2
17438061 10.1128/aac.01284-06 Thymidine kinase 2
3027328 10.1021/jm00157a022 L1210 2
6321735 10.1021/jm00369a009 Oryctolagus cuniculus 2
195058 10.1021/jm00217a026 Human alphaherpesvirus 1 2
6300402 10.1021/jm00358a028 Vero 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
195058 10.1021/jm00217a026 Vaccinia virus 2

Data from ChEMBL 36 via Core Engine