Compound Detail
CHEMBL5559456
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C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N)ncnc54)nc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5559456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHCMQKUBHAYNNO-OPQGOLPDSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
4.02
ALogP
13
HBA
2
HBD
176.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9510.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 3236.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.009667 | hr | Mus musculus |
| T1/2 | 0.03167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 98000.0 | nM | 4.01 | Inhibition of P-gp efflux in MDCKII-MDR1 cells using calcein-AM as substrate ass... | 38385364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38385364 | 10.1021/acs.jmedchem.3c02153 | ADMET | 4 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecium | 2 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | No relevant target | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Unchecked | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Staphylococcus aureus | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Streptococcus pneumoniae | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecalis | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | MDCK-MDR1 | 1 |
Data from ChEMBL 36 via Core Engine