Compound Detail
CHEMBL486996
MEXICANIN I Enter ChEMBL ID:
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C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL486996 |
| Name | MEXICANIN I |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVLOPMNVFLSSAA-UEIZXJDVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.25
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.25 | 5.91 | 560.0 | 2 |
| Transcriptional activator Myb CHEMBL2380186 | IC50 | 5.75 | 5.75 | 1794.7 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.67 | 4.67 | 21130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 560.0 | nM | 6.25 | Cytotoxicity against mouse cloned EN2 cells after 72 hrs by MTT assay | 9090867 |
| Transcriptional activator Myb | IC50 | = | 1794.73 | nM | 5.75 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| Transcriptional activator Myb | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| NON-PROTEIN TARGET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against mouse cloned EN2 cells after 2 hrs by MTT assay | 9090867 |
| ADMET | IC50 | = | 21130.0 | nM | 4.67 | Cytotoxicity against chicken HD11 cells assessed as cell viability after 24 hrs ... | 23501116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17336532 | 10.1016/j.bmc.2007.02.005 | KB | 2 |
| 9090867 | 10.1021/np960517h | NON-PROTEIN TARGET | 2 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | Transcriptional activator Myb | 2 |
| 1619619 | 10.1021/jm00091a013 | Rattus norvegicus | 1 |
| 15537359 | 10.1021/jm049937r | Nuclear factor NF-kappa-B complex | 1 |
| 16570920 | 10.1021/jm051125n | Transcription factor p65 | 1 |
| 2095374 | 10.1021/np50070a004 | Rattus norvegicus | 1 |
| 18329753 | 10.1016/j.ejmech.2008.01.003 | KB | 1 |
| - | 10.1021/np50005a002 | KB | 1 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine