Compound Detail
CHEMBL1237046
ROLITETRACYCLINE 🧪 Phase II
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🧪 Phase II
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1237046 |
| Name | ROLITETRACYCLINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HMEYVGGHISAPJR-IAHYZSEUSA-N |
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
20
Publications
7
Known Names
1
Indications
Molecular Properties
527.6
MW (Da)
0.47
ALogP
10
HBA
6
HBD
170.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Bacterial Infections
ATC Classification
J01AA09
rolitetracycline
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIBACTERIALS FOR SYSTEMIC USE
Activity Summary
IC50 7 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.55 | 4.51 | 28000.0 | 2 |
| DNA repair protein RAD52 homolog CHEMBL2362978 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| dengue virus type 2 CHEMBL613966 | IC50 | 4.17 | 4.17 | 67100.0 | 1 |
| Insulin-degrading enzyme CHEMBL1293287 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.97 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.5 | - | Homo sapiens |
| MRT | 9.3 | hr | Homo sapiens |
| T1/2 | 8.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of synthetic amyloid beta-42 oligomerization by ELISA | 17284452 |
| Plasmodium falciparum | IC50 | = | 21000.0 | nM | 4.68 | Antimicrobial activity against Plasmodium falciparum | 20185316 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of HIV1 recombinant integrase 3'-processing activity | 17376679 |
| DNA repair protein RAD52 homolog | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA intera... | - |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of HIV1 recombinant integrase strand transfer activity | 17376679 |
| dengue virus type 2 | IC50 | = | 67100.0 | nM | 4.17 | Antiviral activity against DENV2 PL046 infected in hamster BHK-21 cells assessed... | 34020338 |
| Insulin-degrading enzyme | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cel... | 31276900 |
Literature References
Data from ChEMBL 36 via Core Engine