Compound Detail
CHEMBL2046885
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CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6
Basic Information
| ChEMBL ID | CHEMBL2046885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCYSEZCFZIFVEB-CIBORUAJSA-N |
2
Targets
7
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
900.0
MW (Da)
6.67
ALogP
15
HBA
4
HBD
216.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.24 | 5.58 | 57.0 | 3 |
| DNA-directed RNA polymerase subunit beta CHEMBL4296294 | IC50 | 4.46 | 4.325 | 35000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 18.5 | nM | Mus musculus |
| Cmax | 1740.0 | nM | Mus musculus |
| T1/2 | 2.35 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 57.0 | nM | 7.24 | Inhibition of wild type Escherichia coli RNA polymerase after 10 mins by rolling... | 23679862 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Mycobacterium tuberculosis RNA polymerase S450L mutant by rolling ... | 22452568 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Mycobacterium tuberculosis RNA polymerase D435V mutant by rolling ... | 22452568 |
| DNA-directed RNA polymerase subunit beta | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of rifamycin-resistant Escherichia coli RNA polymerase D516V mutant a... | 23679862 |
| DNA-directed RNA polymerase subunit beta | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant a... | 23679862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22452568 | 10.1021/jm201716n | Unchecked | 7 |
| 22452568 | 10.1021/jm201716n | Mus musculus | 6 |
| 22452568 | 10.1021/jm201716n | ADMET | 5 |
| 23679862 | 10.1021/jm4004889 | DNA-directed RNA polymerase subunit beta | 3 |
| 22452568 | 10.1021/jm201716n | NON-PROTEIN TARGET | 2 |
| 22452568 | 10.1021/jm201716n | Mycobacterium tuberculosis | 2 |
| 22452568 | 10.1021/jm201716n | Blood | 2 |
| 22452568 | 10.1021/jm201716n | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 22452568 | 10.1021/jm201716n | Lung | 1 |
| 23679862 | 10.1021/jm4004889 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine