Compound Detail
CHEMBL2180585
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CS(=O)(=O)NCCCN(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL2180585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCNUMPOGJWZJBY-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
1.11
ALogP
8
HBA
3
HBD
158.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.16 | 5.315 | 700.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.16 | 4.99 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV1 3B infected in human C8166 cells assessed as red... | 23098137 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear... | 23098137 |
| HCT-116 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against p53 deficient human HCT116 cells incubated for 72 hrs by MT... | 23098137 |
| HCT-116 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against p53 expressing human HCT116 cells incubated for 72 hrs by M... | 23098137 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear o... | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | HCT-116 | 2 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus type 1 integrase | 2 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 1 |
| 23098137 | 10.1021/jm300667v | ADMET | 1 |
| 23098137 | 10.1021/jm300667v | C8166 | 1 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine