Compound Detail
CHEMBL29369
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CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL29369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMUUAKSNUFVKKT-PMTCXZIRSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
2.11
ALogP
14
HBA
2
HBD
232.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.21
EC50 3 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | EC50 | 5.39 | 5.195 | 4100.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.21 | 5.11 | 6200.0 | 2 |
| CEM-SS CHEMBL614548 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.33 | 4.33 | 47100.0 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | EC50 | = | 4100.0 | nM | 5.39 | Concentration of compound required to protect 50% of MT-4 cells against retrovir... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integr... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9800.0 | nM | 5.01 | Compound was evaluated for the inhibitory concentration against HIV-1 integrase ... | 10212126 |
| MT4 | EC50 | = | 10100.0 | nM | 5.0 | Concentration of compound required to protect 50% of MT-4 cells against retrovir... | 10212126 |
| CEM-SS | EC50 | = | 16000.0 | nM | 4.8 | Compound was evaluated for the cytoprotection by XTT cytoprotection assay throug... | 10212126 |
| MT4 | IC50 | = | 47100.0 | nM | 4.33 | Concentration of compound required to reduce MT-4 cell viability by 50% | 10212126 |
| CEM-SS | IC50 | = | 50000.0 | nM | 4.3 | Compound was evaluated for the cytoprotection of CEM-SS cells by XTT cytoprotect... | 10212126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212126 | 10.1021/jm980531m | NON-PROTEIN TARGET | 8 |
| 10212126 | 10.1021/jm980531m | MT4 | 3 |
| 10212126 | 10.1021/jm980531m | Human immunodeficiency virus type 1 integrase | 2 |
| 10212126 | 10.1021/jm980531m | CEM-SS | 2 |
| 10212126 | 10.1021/jm980531m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine