Compound Detail
CHEMBL463060
TAGITININ C Enter ChEMBL ID:
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C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL463060 |
| Name | TAGITININ C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUQSSEQKLJQACA-FESGBCJUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.88
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator Myb CHEMBL2380186 | IC50 | 5.54 | 5.535 | 2920.0 | 2 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.51 | 4.51 | 30910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator Myb | IC50 | = | 2920.0 | nM | 5.54 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| Transcriptional activator Myb | IC50 | = | 2924.15 | nM | 5.53 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| Leishmania braziliensis | IC50 | = | 9200.0 | nM | 5.04 | Antileishmanial activity against Leishmania braziliensis H3227 MHOM/BR/94/H-3227... | 30145372 |
| ADMET | IC50 | = | 30910.0 | nM | 4.51 | Cytotoxicity against chicken HD11 cells assessed as cell viability after 24 hrs ... | 23501116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23501116 | 10.1016/j.ejmech.2013.02.018 | Transcriptional activator Myb | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 11975495 | 10.1021/np010545m | Col2 | 1 |
| 11975495 | 10.1021/np010545m | HL-60 | 1 |
| 11975495 | 10.1021/np010545m | Unchecked | 1 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-012-0359-5 | HepG2 | 1 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | ADMET | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania braziliensis | 1 |
Data from ChEMBL 36 via Core Engine