Compound Detail
CHEMBL145347
LASALOCID 🧪 Phase II
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🧪 Phase II
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL145347 |
| Name | LASALOCID |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | BBMULGJBVDDDNI-OWKLGTHSSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
8
Known Names
Molecular Properties
590.8
MW (Da)
5.84
ALogP
7
HBA
4
HBD
133.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 6 meas. best 5.76
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3120.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.34 | 5.34 | 4540.0 | 1 |
| BALB/3T3 CHEMBL613876 | IC50 | 5.13 | 5.13 | 7350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity against HLMEC cells after 72 hrs by SRB assay | 23932361 |
| A549 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 23932361 |
| HT-29 | IC50 | = | 1950.0 | nM | 5.71 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 23932361 |
| Unchecked | EC50 | = | 2000.0 | nM | 5.7 | Inhibition of Escherichia coli Stx1 in human HeLa cells assessed as stimulation ... | 32648758 |
| MCF7 | IC50 | = | 3120.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 23932361 |
| P388 | IC50 | = | 4540.0 | nM | 5.34 | Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay | 23932361 |
| BALB/3T3 | IC50 | = | 7350.0 | nM | 5.13 | Cytotoxicity against mouse BALB/3T3 cells after 72 hrs by SRB assay | 23932361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895303 | 10.1021/jm00113a024 | Gallus gallus | 7 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | MCF7 | 3 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | HT-29 | 3 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | A549 | 3 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | P388 | 3 |
| 3806603 | 10.1021/jm00384a008 | No relevant target | 2 |
| 1895303 | 10.1021/jm00113a024 | Eimeria acervulina | 1 |
| 1895303 | 10.1021/jm00113a024 | Eimeria tenella | 1 |
| 6220152 | 10.1021/jm00358a025 | Gallus gallus | 1 |
| 3806603 | 10.1021/jm00384a008 | Unchecked | 1 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | BALB/3T3 | 1 |
| 23932361 | 10.1016/j.bmcl.2013.07.040 | ADMET | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| 32648758 | 10.1021/acs.jmedchem.0c00298 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine