Compound Detail
CHEMBL221835
ALLOBETULONE Enter ChEMBL ID:
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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1O3
Basic Information
| ChEMBL ID | CHEMBL221835 |
| Name | ALLOBETULONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNMHRIJYULMVCD-IFQXSYFNSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.7
MW (Da)
7.20
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.73
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 4.73 | 4.73 | 18500.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.68 | 4.68 | 20800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.65 | 4.65 | 22500.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 18500.0 | nM | 4.73 | Cytotoxicity against human A2780 cells by SRB assay | 26007303 |
| A549 | EC50 | = | 20800.0 | nM | 4.68 | Cytotoxicity against human A549 cells by SRB assay | 26007303 |
| NON-PROTEIN TARGET | EC50 | = | 22500.0 | nM | 4.65 | Cytotoxicity against human 518A2 cells by SRB assay | 26007303 |
| HT-29 | EC50 | = | 26800.0 | nM | 4.57 | Cytotoxicity against human HT-29 cells by SRB assay | 26007303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371067 | 10.1021/np060436d | CCRF-CEM | 1 |
| 22551630 | 10.1016/j.bmc.2012.03.066 | CCRF-CEM | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | NON-PROTEIN TARGET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | HT-29 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | MCF7 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A549 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | 8505C | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine