Compound Detail
CHEMBL496855
ALLOBETULIN Enter ChEMBL ID:
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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
Basic Information
| ChEMBL ID | CHEMBL496855 |
| Name | ALLOBETULIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZNIIOGSANMIET-HWNNWUPFSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
442.7
MW (Da)
7.24
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L02 CHEMBL4296457 | IC50 | 4.37 | 4.37 | 42730.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.34 | 4.34 | 45620.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 4.32 | 4.32 | 47570.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.28 | 4.245 | 52180.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.25 | 4.25 | 55910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L02 | IC50 | = | 42730.0 | nM | 4.37 | Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... | 32866757 |
| HeLa | IC50 | = | 45620.0 | nM | 4.34 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 32866757 |
| ECa-109 cell line | IC50 | = | 47570.0 | nM | 4.32 | Cytotoxicity against human ECa-109 cells assessed as reduction in cell viability... | 32866757 |
| SGC-7901 | IC50 | = | 52180.0 | nM | 4.28 | Antiproliferative activity against human SGC-7901 cells | 38889607 |
| HepG2 | IC50 | = | 55910.0 | nM | 4.25 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 32866757 |
| SGC-7901 | IC50 | = | 62380.0 | nM | 4.21 | Cytotoxicity against human SGC-7901 cells assessed as reduction in cell viabilit... | 32866757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19285391 | 10.1016/j.bmcl.2009.02.076 | ADMET | 2 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | NON-PROTEIN TARGET | 1 |
| 38889607 | 10.1016/j.ejmech.2024.116578 | SGC-7901 | 1 |
| 32866757 | 10.1016/j.ejmech.2020.112737 | SGC-7901 | 1 |
| 32866757 | 10.1016/j.ejmech.2020.112737 | ECa-109 cell line | 1 |
| 32866757 | 10.1016/j.ejmech.2020.112737 | HepG2 | 1 |
| 27236068 | 10.1016/j.ejmech.2016.05.029 | NON-PROTEIN TARGET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A2780 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | 8505C | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A549 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | MCF7 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | HT-29 | 1 |
| 17371067 | 10.1021/np060436d | CCRF-CEM | 1 |
| 22551630 | 10.1016/j.bmc.2012.03.066 | CCRF-CEM | 1 |
| 19285391 | 10.1016/j.bmcl.2009.02.076 | A549 | 1 |
| 19285391 | 10.1016/j.bmcl.2009.02.076 | DLD-1 | 1 |
| 19285391 | 10.1016/j.bmcl.2009.02.076 | MCF7 | 1 |
| 19285391 | 10.1016/j.bmcl.2009.02.076 | PC-3 | 1 |
| 17614290 | 10.1016/j.bmc.2007.06.033 | ADMET | 1 |
| 17614290 | 10.1016/j.bmc.2007.06.033 | DLD-1 | 1 |
Data from ChEMBL 36 via Core Engine