Compound Detail
CHEMBL494757
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CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3ccc(C(=O)/C=C(\O)C(=O)O)cc3c2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL494757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXQGTIHPVSQGNP-MOSHPQCFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
3.71
ALogP
7
HBA
4
HBD
138.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
EC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.01 | 6.01 | 980.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.645 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 980.0 | nM | 6.01 | Antiviral activity against HIV1 by cell-based assay | 18314335 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of HIV reverse transcriptase | 18314335 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of HIV integrase expressed in Escherichia coli BL21 | 18314335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18314335 | 10.1016/j.bmc.2008.02.007 | Unchecked | 2 |
| 18314335 | 10.1016/j.bmc.2008.02.007 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine