Compound Detail
CHEMBL454727
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
CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL454727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGODRAUARQJBJM-JUJRKSAKSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
7.77
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Ki 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL2392 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.43 | 5.43 | 3700.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Ki | 5.17 | 5.125 | 6700.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.525 | 15100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of DNA polymerase beta | 7561895 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of HIV1 reverse transcriptase p66/p51 | 7561895 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of HIV1 recombinant reverse transcriptase by UIC assay | 7561897 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 6700.0 | nM | 5.17 | Inhibition of HIV1 reverse transcriptase p66/p51 using template-primer [oligo(dT... | 7561895 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 8300.0 | nM | 5.08 | Inhibition of HIV1 reverse transcriptase p66/p51 using TTP substrate by non-comp... | 7561895 |
| Unchecked | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of AMV reverse transcriptase | 7561895 |
| Unchecked | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of HIV2 reverse transcriptase p66/p51 | 7561895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7561895 | 10.1021/np50121a006 | Human immunodeficiency virus type 1 reverse transcriptase | 6 |
| 7561895 | 10.1021/np50121a006 | Unchecked | 3 |
| 7561897 | 10.1021/np50121a008 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 7561895 | 10.1021/np50121a006 | DNA polymerase beta | 1 |
| 7561895 | 10.1021/np50121a006 | KB | 1 |
| 7561895 | 10.1021/np50121a006 | Lu1 | 1 |
| 7561895 | 10.1021/np50121a006 | LNCaP | 1 |
| 7561895 | 10.1021/np50121a006 | ZR-75-1 | 1 |
| 7561895 | 10.1021/np50121a006 | DNA | 1 |
| 7561897 | 10.1021/np50121a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine