Compound Detail
CHEMBL243536
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Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL243536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAILRUBYKONNMR-CFRMEGHHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.75
ALogP
7
HBA
3
HBD
138.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
EC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.12 | 5.12 | 7670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 9.2 | nM | 8.04 | Inhibition of HIV1 reverse transcriptase | 17608468 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV1 NL4-3 in human PBMC | 17608468 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7670.0 | nM | 5.12 | Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) | 17608468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus 1 | 2 |
| 17608468 | 10.1021/jm070512p | ADMET | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 integrase | 1 |
| 17608468 | 10.1021/jm070512p | PBMC | 1 |
| 17608468 | 10.1021/jm070512p | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine