Compound Detail
CHEMBL376876
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Basic Information
| ChEMBL ID | CHEMBL376876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPAVKOYJGUMINP-XLPZGREQSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
258.2
MW (Da)
-2.33
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Ki 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 8.7 | 6.2433 | 2.0 | 3 |
| Human alphaherpesvirus 1 CHEMBL377 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.04 | 5.04 | 9180.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 2.0 | nM | 8.7 | In vitro growth inhibition of L5178Y-Parental murine leukemia cells | 11101356 |
| Human alphaherpesvirus 1 | Ki | = | 3500.0 | nM | 5.46 | Kinetic inhibition constant against herpes simplex virus type I pyrimidine deoxy... | 6244411 |
| L5178Y | IC50 | = | 8600.0 | nM | 5.07 | In vitro growth inhibition of L5178Y-Parental murine leukemia cells by incorpora... | 11101356 |
| ADMET | IC50 | = | 9180.0 | nM | 5.04 | Cytotoxicity against mouse L1210/0 cells after 48 hrs | 17341060 |
| L5178Y | IC50 | = | 11000.0 | nM | 4.96 | In vitro growth inhibition of FdUrd resistant L5178Y-Resistant murine leukemia c... | 11101356 |
| Human immunodeficiency virus 1 | IC50 | = | 30000.0 | nM | 4.52 | Antiviral activity against HIV1 LAI in human CEM-SS cells assessed as RT activit... | 20112915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20112915 | 10.1021/jm901758f | Human immunodeficiency virus 1 | 5 |
| 11101356 | 10.1021/jm000975u | L5178Y | 3 |
| 6244411 | 10.1021/jm00176a005 | Human alphaherpesvirus 1 | 2 |
| 2840503 | 10.1021/jm00403a026 | Thymidylate synthase | 1 |
| 7401121 | 10.1021/jm00182a029 | Thymidine phosphorylase | 1 |
| 7401121 | 10.1021/jm00182a029 | Unchecked | 1 |
| 17341060 | 10.1021/jm061445m | ADMET | 1 |
| 20112915 | 10.1021/jm901758f | CEM-SS | 1 |
| 20112915 | 10.1021/jm901758f | MT4 | 1 |
Data from ChEMBL 36 via Core Engine