Compound Detail
CHEMBL66115
DOXECITINE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL66115 |
| Name | DOXECITINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CKTSBUTUHBMZGZ-SHYZEUOFSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
20
Publications
5
Known Names
4
Indications
Molecular Properties
227.2
MW (Da)
-1.53
ALogP
7
HBA
3
HBD
110.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Leukemia Multiple Myeloma Myelodysplastic Syndromes Neoplasms
Activity Summary
Kd 2 meas. best 5.96
EC50 1 meas. best 7.0
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Kd | 5.96 | 5.74 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human KG1 cells after 2 to 4 days by ATPlite ... | 26220519 |
| Human immunodeficiency virus type 1 reverse transcriptase | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorp... | 21700368 |
| Human immunodeficiency virus type 1 reverse transcriptase | Kd | = | 3000.0 | nM | 5.52 | Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azi... | 21700368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3497272 | 10.1021/jm00391a003 | MT4 | 6 |
| 17526755 | 10.1128/aac.00081-07 | Deoxyadenosine kinase | 4 |
| 21700368 | 10.1016/j.ejmech.2011.05.051 | Human immunodeficiency virus type 1 reverse transcriptase | 4 |
| 17101674 | 10.1128/aac.00400-06 | Uridine-cytidine kinase 1 | 4 |
| 2822932 | 10.1021/jm00394a039 | Thymidine kinase, cytosolic | 3 |
| 17999967 | 10.1128/aac.01184-07 | Cytidine deaminase | 3 |
| 7097717 | 10.1021/jm00348a007 | Thymidine kinase 2 | 3 |
| 17101674 | 10.1128/aac.00400-06 | Deoxycytidine kinase | 3 |
| 2822932 | 10.1021/jm00394a039 | Thymidine kinase | 2 |
| 18272369 | 10.1016/j.bmc.2008.01.038 | Thymidine phosphorylase | 2 |
| - | 10.1021/np50060a041 | Ileum | 2 |
| 26220519 | 10.1016/j.bmc.2015.06.066 | NON-PROTEIN TARGET | 2 |
| 458818 | 10.1021/jm00192a005 | Thymidine kinase, cytosolic | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 2153206 | 10.1021/jm00163a043 | Deoxycytidine kinase | 2 |
| 395303 | 10.1021/jm00198a017 | Unchecked | 2 |
| 3497272 | 10.1021/jm00391a003 | ATH-8 cell line | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 3981534 | 10.1021/jm00382a006 | L1210 | 2 |
| 2822932 | 10.1021/jm00394a039 | Probable deoxycytidylate deaminase | 2 |
Data from ChEMBL 36 via Core Engine