Compound Detail
CHEMBL4126044
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CC(=O)NC1=CC(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4126044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOCBGYMGWFKUEZ-LMHMEABLSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
-0.40
ALogP
8
HBA
4
HBD
142.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.47 | 4.47 | 33600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of ascorbic acid/methylene blue activated recombinant human IDO expre... | 28406643 |
| HL-60 | IC50 | = | 7100.0 | nM | 5.15 | Antiproliferative activity against human HL60 cells after 48 hrs by EZ-Cytox cel... | 28406643 |
| SW480 | IC50 | = | 9300.0 | nM | 5.03 | Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay | 28406643 |
| U2OS | IC50 | = | 33600.0 | nM | 4.47 | Antiproliferative activity against human U2OS cells after 48 hrs by MTT assay | 28406643 |
| HeLa | IC50 | = | 35000.0 | nM | 4.46 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 28406643 |
| MDA-MB-231 | IC50 | = | 72100.0 | nM | 4.14 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 28406643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406643 | 10.1021/acs.jnatprod.6b01059 | HeLa | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | MDA-MB-231 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | SW480 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | HL-60 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine