Compound Detail
CHEMBL2376821
ORTHOBENZOATE Enter ChEMBL ID:
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C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1O)O2
Basic Information
| ChEMBL ID | CHEMBL2376821 |
| Name | ORTHOBENZOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGGUAEKPLDMWSF-HMHFYOQSSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.20
ALogP
8
HBA
4
HBD
121.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12360.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.61 | 4.61 | 24490.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.5 | 4.5 | 31710.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.37 | 4.37 | 42310.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.33 | 4.33 | 47230.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.31 | 4.31 | 48910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.3 | 4.3 | 49860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 12360.0 | nM | 4.91 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| HT-1080 | IC50 | = | 24490.0 | nM | 4.61 | Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 31710.0 | nM | 4.5 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
| K562 | IC50 | = | 42310.0 | nM | 4.37 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 23558238 |
| NON-PROTEIN TARGET | IC50 | = | 47230.0 | nM | 4.33 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 48910.0 | nM | 4.31 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
| HCT-116 | IC50 | = | 49860.0 | nM | 4.3 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine