Compound Detail
CHEMBL145449
BULLANIN Enter ChEMBL ID:
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL145449 |
| Name | BULLANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URLVCROWVOSNPT-HJPPHTJLSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
606.9
MW (Da)
8.89
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.49 | 9.4033 | 0.3 | 3 |
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.54 | 4.54 | 29100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.32 | nM | 9.49 | Inhibition of NADH oxidase activity. | 11123988 |
| Unchecked | IC50 | = | 0.32 | nM | 9.49 | Inhibition of NADH-oxidase activity of electron transport protein complex 1 in s... | 9722484 |
| Unchecked | IC50 | = | 0.44 | nM | 9.36 | Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. | 11123988 |
| Unchecked | IC50 | = | 0.44 | nM | 9.36 | Inhibition of NADH-ubiquinone oxidoreductase activity of electron transport prot... | 9722484 |
| MDA-MB-435 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili... | 38237151 |
| CWR22R | IC50 | = | 16500.0 | nM | 4.78 | Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m... | 38237151 |
| HCT-116 | IC50 | = | 29100.0 | nM | 4.54 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38237151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.16.93 | Callosobruchus chinensis | 4 |
| 11123988 | 10.1021/jm000911j | Unchecked | 3 |
| 22446092 | 10.1016/j.bmcl.2012.02.109 | CCRF S-180 | 3 |
| 22446092 | 10.1016/j.bmcl.2012.02.109 | NON-PROTEIN TARGET | 3 |
| 11123988 | 10.1021/jm000911j | Mitochondrial complex I; NADH oxidoreductase | 2 |
| 21910504 | 10.1021/jf203017f | Bursaphelenchus xylophilus | 2 |
| 9722484 | 10.1021/np980079+ | Unchecked | 2 |
| 10479316 | 10.1021/np990118x | NON-PROTEIN TARGET | 1 |
| 8946743 | 10.1021/np9605145 | PC-3 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | CWR22R | 1 |
| 10479316 | 10.1021/np990118x | A549 | 1 |
| 10479316 | 10.1021/np990118x | MCF7 | 1 |
| 10479316 | 10.1021/np990118x | HT-29 | 1 |
| 8946743 | 10.1021/np9605145 | A498 | 1 |
| 10479316 | 10.1021/np990118x | PC-3 | 1 |
| 10479316 | 10.1021/np990118x | MIA PaCa-2 | 1 |
| 8946743 | 10.1021/np9605145 | MIA PaCa-2 | 1 |
| 8946743 | 10.1021/np9605145 | Artemia salina | 1 |
| 8946743 | 10.1021/np9605145 | A549 | 1 |
| 8946743 | 10.1021/np9605145 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine