Compound Detail
CHEMBL2376813
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C=C(C)[C@]12C[C@@H](C)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
Basic Information
| ChEMBL ID | CHEMBL2376813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRYQMTUHMOLDGS-AIOQNSAXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
2.95
ALogP
9
HBA
2
HBD
116.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.69 | 4.69 | 20290.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.55 | 4.55 | 28110.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.55 | 4.55 | 28140.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.45 | 4.45 | 35660.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.44 | 4.44 | 35980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 187.0 | nM | 6.73 | Anti-HIV activity against HIV-1 NL4-3 Nanoluc-sec virus infected in human MT4 ce... | 36516989 |
| HT-1080 | IC50 | = | 830.0 | nM | 6.08 | Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay | 23558238 |
| MCF7 | IC50 | = | 20290.0 | nM | 4.69 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 28110.0 | nM | 4.55 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 28140.0 | nM | 4.55 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
| A549 | IC50 | = | 35660.0 | nM | 4.45 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23558238 |
| HCT-116 | IC50 | = | 35980.0 | nM | 4.44 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
| 36516989 | 10.1021/acs.jnatprod.2c00894 | Human immunodeficiency virus 1 | 1 |
| 36516989 | 10.1021/acs.jnatprod.2c00894 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine