Compound Detail
CHEMBL455367
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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL455367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXJVFYZNUGGHRG-PZHNMUJHSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
7.00
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LAMA-84 CHEMBL2366090 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.66 | 4.66 | 21700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.59 | 4.58 | 25600.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.52 | 4.52 | 30400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.35 | 4.35 | 44800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LAMA-84 | IC50 | = | 17700.0 | nM | 4.75 | Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay | 20931970 |
| HT-29 | IC50 | = | 21400.0 | nM | 4.67 | Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay | 20931970 |
| BJ | IC50 | = | 21700.0 | nM | 4.66 | Cytotoxicity against human BJ cells after 48 hrs by Alamar blue assay | 20931970 |
| ADMET | IC50 | = | 25600.0 | nM | 4.59 | Cytotoxicity against human ARPE19 cells after 48 hrs by Alamar blue assay | 20931970 |
| ADMET | IC50 | = | 26700.0 | nM | 4.57 | Cytotoxicity against HMEC1 cells after 48 hrs by Alamar blue assay | 20931970 |
| HepG2 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue assay | 20931970 |
| PC-3 | IC50 | = | 30400.0 | nM | 4.52 | Cytotoxicity against human PC3 cells after 48 hrs by Alamar blue assay | 20931970 |
| MCF7 | IC50 | = | 44800.0 | nM | 4.35 | Cytotoxicity against human MCF7 cells after 48 hrs by Alamar blue assay | 20931970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20931970 | 10.1021/jm1007769 | ADMET | 2 |
| 18926710 | 10.1016/j.bmc.2008.09.021 | Nitric oxide synthase, inducible | 1 |
| 18926710 | 10.1016/j.bmc.2008.09.021 | Unchecked | 1 |
| 3734815 | 10.1021/np50044a024 | P388 | 1 |
| 20931970 | 10.1021/jm1007769 | HT-29 | 1 |
| 20931970 | 10.1021/jm1007769 | LAMA-84 | 1 |
| 20931970 | 10.1021/jm1007769 | PC-3 | 1 |
| 20931970 | 10.1021/jm1007769 | HepG2 | 1 |
| 20931970 | 10.1021/jm1007769 | MCF7 | 1 |
| 20931970 | 10.1021/jm1007769 | BJ | 1 |
| 20931970 | 10.1021/jm1007769 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine