Compound Detail
CHEMBL112800
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Basic Information
| ChEMBL ID | CHEMBL112800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNJMFOSWNAHWGP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180076 |
| Active Moiety | CHEMBL1180076 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
3.34
ALogP
1
HBA
1
HBD
28.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.02
IC50 1 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.02 | 5.02 | 9600.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.26 | 4.26 | 55400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 9600.0 | nM | 5.02 | Antiviral activity against HIV1 in human H9 cells assessed as inhibition of vira... | 11473435 |
| H9 | IC50 | = | 55400.0 | nM | 4.26 | Cytotoxicity against human H9 cells | 11473435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10612592 | 10.1016/s0960-894x(99)00598-3 | KB | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | A549 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | CAKI-1 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | 1A9 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | HEL | 1 |
| 11473435 | 10.1021/np0101189 | H9 | 1 |
| 11473435 | 10.1021/np0101189 | Human immunodeficiency virus 1 | 1 |
| 11473435 | 10.1021/np0101189 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine