Compound Detail
CHEMBL2046887
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(C(=O)Cn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL2046887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAQLNEWIOJRUDL-MOYKSJOPSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1049.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.68
EC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.68 | 6.285 | 21.0 | 2 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| DNA-directed RNA polymerase subunit beta CHEMBL4296294 | IC50 | 4.89 | 4.64 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21.0 | nM | 7.68 | Inhibition of wild type Escherichia coli RNA polymerase after 10 mins by rolling... | 23679862 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 5500.0 | nM | 5.26 | Activation of PXR in human DPX2 cells after 24 hrs by luciferase reporter gene a... | 22452568 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of Mycobacterium tuberculosis RNA polymerase D435V mutant by rolling ... | 22452568 |
| DNA-directed RNA polymerase subunit beta | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant a... | 23679862 |
| DNA-directed RNA polymerase subunit beta | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of rifamycin-resistant Escherichia coli RNA polymerase D516V mutant a... | 23679862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22452568 | 10.1021/jm201716n | Unchecked | 6 |
| 23679862 | 10.1021/jm4004889 | DNA-directed RNA polymerase subunit beta | 3 |
| 22452568 | 10.1021/jm201716n | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 22452568 | 10.1021/jm201716n | Mycobacterium tuberculosis | 2 |
| 22452568 | 10.1021/jm201716n | ADMET | 1 |
| 23679862 | 10.1021/jm4004889 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine