Compound Detail
CHEMBL254780
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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL254780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICFXJOAKQGDRCT-ZIHMWMKCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
428.7
MW (Da)
7.20
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay | 20931970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11678656 | 10.1021/np010222q | Unchecked | 4 |
| 11678656 | 10.1021/np010222q | Raji | 4 |
| 18163582 | 10.1021/np0704349 | NON-PROTEIN TARGET | 2 |
| 25124862 | 10.1016/j.bmc.2014.07.027 | HEK293 | 2 |
| 18471021 | 10.1021/np800097t | Mycobacterium tuberculosis | 1 |
| 20931970 | 10.1021/jm1007769 | HT-29 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | MDA-MB-231 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | A549 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | MCF7 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | NON-PROTEIN TARGET | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | HepG2 | 1 |
| 25124862 | 10.1016/j.bmc.2014.07.027 | Unchecked | 1 |
| 28911817 | 10.1016/j.bmcl.2017.08.047 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine