Compound Detail
CHEMBL131761
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COC(=O)c1cc(C(=CCCN2CCOC2=O)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
Basic Information
| ChEMBL ID | CHEMBL131761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCJWSAGBKCNXIQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
627.3
MW (Da)
5.08
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.7
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) CHEMBL613498 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.3 | 6.3 | 499.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | EC50 | = | 20.0 | nM | 7.7 | Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells | 11708913 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | In vitro anti-HIV activity against HIV-1RF infected in CEM-SS cells using MTS cy... | 16162014 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 499.0 | nM | 6.3 | Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the templat... | 11708913 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 499.0 | nM | 6.3 | Inhibition of recombinant HIV-1 reverse transcriptase activity | 16162014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162014 | 10.1021/jm050452s | MT4 | 3 |
| 11708913 | 10.1021/jm010212m | CEM-SS | 2 |
| 11708913 | 10.1021/jm010212m | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 11708913 | 10.1021/jm010212m | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
| 16162014 | 10.1021/jm050452s | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 16162014 | 10.1021/jm050452s | Human immunodeficiency virus 1 | 1 |
| 16162014 | 10.1021/jm050452s | CEM-SS | 1 |
| 16162014 | 10.1021/jm050452s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine