Compound Detail
CHEMBL1935203
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1935203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUJPOSGMEWSBGX-VMPITWQZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
274.7
MW (Da)
3.65
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
EC50 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.49 | 5.485 | 3210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 res... | 23046280 |
| Human immunodeficiency virus 1 | EC50 | = | 1810.0 | nM | 5.74 | Antiviral activity against HIV-1 3B infected in C8166 cells assessed as virus-in... | 23046280 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3210.0 | nM | 5.49 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3280.0 | nM | 5.48 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 23046280 | 10.1021/jm301226a | Human immunodeficiency virus type 1 integrase | 2 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | ATP-dependent translocase ABCB1 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Multidrug resistance-associated protein 1 | 1 |
| 23046280 | 10.1021/jm301226a | ADMET | 1 |
| 23046280 | 10.1021/jm301226a | C8166 | 1 |
| 23046280 | 10.1021/jm301226a | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine