Compound Detail
CHEMBL89988
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 | CHEMBL89988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBCJPKVEKWAARH-JXMROGBWSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
303.1
MW (Da)
4.05
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 4.87 | 6800.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.47 | 4.47 | 33800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human NALM6 cells by MTT assay | 25091929 |
| NON-PROTEIN TARGET | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human HL60 cells by MTT assay | 25091929 |
| MCF7 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxic concentration against MCF-7 cells was determined | 12217354 |
| HCT-116 | IC50 | = | 19100.0 | nM | 4.72 | Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... | 23771043 |
| ADMET | IC50 | = | 33800.0 | nM | 4.47 | Growth inhibition of HK2 cells by sulforhodamine assay | 17383189 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human WM115 cells by MTT assay | 25091929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20639112 | 10.1016/j.bmc.2010.05.033 | Rattus norvegicus | 8 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | Rattus norvegicus | 4 |
| 25091929 | 10.1016/j.bmcl.2014.07.027 | NON-PROTEIN TARGET | 3 |
| 23771043 | 10.1016/j.ejmech.2013.04.064 | HCT-116 | 3 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | MCF7 | 2 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | HT-29 | 2 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | Liver microsomes | 2 |
| - | 10.1039/C6MD00456C | HK-2 | 1 |
| 12217354 | 10.1016/s0960-894x(02)00553-x | MCF7 | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | Quinone oxidoreductase | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | TK-10 | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | MCF7 | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | HT-29 | 1 |
| 19233646 | 10.1016/j.bmcl.2009.02.001 | RAW264.7 | 1 |
| 19233646 | 10.1016/j.bmcl.2009.02.001 | Prostaglandin G/H synthase 2 | 1 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | ADMET | 1 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | TK-10 | 1 |
Data from ChEMBL 36 via Core Engine