Compound Detail
CHEMBL359164
TROXACITABINE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL359164 |
| Name | TROXACITABINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | RXRGZNYSEHTMHC-BQBZGAKWSA-N |
6
Targets
6
Activities
2
Assay Types
5
PK Parameters
9
Publications
7
Known Names
1
Indications
1
Mechanisms
Molecular Properties
213.2
MW (Da)
-1.31
ALogP
7
HBA
2
HBD
99.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| DNA polymerase (alpha/delta/epsilon) inhibitor | INHIBITOR | DNA polymerase (alpha/delta/epsilon) | ✓ | ✓ |
Indications
Leukemia
Activity Summary
IC50 4 meas. best 7.25
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatoma cell line CHEMBL614821 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Vero CHEMBL391 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| SW1573 CHEMBL612570 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.kg-1 | Homo sapiens |
| F | 41.0 | % | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| MRT | 6.9 | hr | Homo sapiens |
| T1/2 | 82.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatoma cell line | EC50 | = | 0.5 | nM | 9.3 | Antiviral activity against hepatitis B virus in human hepatoma cell line (2.2.15... | - |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Effective concentration against HIV-1 strain LAV in human peripheral blood monon... | 8496934 |
| CCRF-CEM | IC50 | = | 56.0 | nM | 7.25 | Cytotoxicity in H1 CEM cells | - |
| Vero | IC50 | = | 100.0 | nM | 7.0 | Cytotoxic effect against vero cells. | 8496934 |
| A549 | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against A549 cells after 72 hrs by SRB assay | 17419604 |
| SW1573 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against SW1573 cells after 72 hrs by SRB assay | 17419604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| - | 10.1016/0960-894X(95)00343-R | CCRF-CEM | 2 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 2 |
| 8496934 | 10.1021/jm00057a001 | Human immunodeficiency virus 1 | 1 |
| 8496934 | 10.1021/jm00057a001 | ADMET | 1 |
| 8496934 | 10.1021/jm00057a001 | Vero | 1 |
| - | 10.1016/0960-894X(95)00343-R | Hepatoma cell line | 1 |
| 17419604 | 10.1021/jm0612923 | A549 | 1 |
| 17419604 | 10.1021/jm0612923 | SW1573 | 1 |
Data from ChEMBL 36 via Core Engine