Compound Detail
CHEMBL1744446
DEHYDROEBURICOIC ACID Enter ChEMBL ID:
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C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1744446 |
| Name | DEHYDROEBURICOIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONFPYGOMAADWAT-OXUZYLMNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
1
Known Names
Molecular Properties
468.7
MW (Da)
7.57
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 4.11 | 4.11 | 77500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 27808511 |
| CCRF-CEM | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human CCRF-CEM cells after 72 hrs by MTT assa... | 27808511 |
| MOLT-4 | IC50 | = | 14300.0 | nM | 4.84 | Antiproliferative activity against human MOLT4 cells after 72 hrs by MTT assay | 27808511 |
| K562 | IC50 | = | 25600.0 | nM | 4.59 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 27808511 |
| Neutrophil | IC50 | = | 77500.0 | nM | 4.11 | Inhibition of fMLP-induced superoxide production in human neutrophils | 17559265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17488130 | 10.1021/np0780001 | Human gammaherpesvirus 4 | 4 |
| 17488130 | 10.1021/np0780001 | Raji | 1 |
| 17559265 | 10.1021/np070045e | Neutrophil | 1 |
| 24387703 | 10.1021/np400741s | Hs68 | 1 |
| 27808511 | 10.1021/acs.jnatprod.6b00575 | K562 | 1 |
| 27808511 | 10.1021/acs.jnatprod.6b00575 | HL-60 | 1 |
| 27808511 | 10.1021/acs.jnatprod.6b00575 | CCRF-CEM | 1 |
| 27808511 | 10.1021/acs.jnatprod.6b00575 | MOLT-4 | 1 |
| 31891260 | 10.1021/acs.jnatprod.9b00580 | U-251 | 1 |
| 31891260 | 10.1021/acs.jnatprod.9b00580 | MCF7 | 1 |
| 31891260 | 10.1021/acs.jnatprod.9b00580 | SW480 | 1 |
| 31891260 | 10.1021/acs.jnatprod.9b00580 | L02 | 1 |
| 31891260 | 10.1021/acs.jnatprod.9b00580 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine