Compound Detail
CHEMBL133642
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 | CHEMBL133642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHBFHJOQNCVEOU-PKNBQFBNSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.50
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 4.79
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 4.79 | 4.79 | 16200.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.78 | 4.78 | 16700.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 4.78 | 4.78 | 16700.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.76 | 4.76 | 17200.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.75 | 4.75 | 17700.0 | 1 |
| Transthyretin CHEMBL3194 | EC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 16200.0 | nM | 4.79 | Cytotoxicity against human MCF7 cells measured after 96 hrs by SRB assay | 31158743 |
| HT-29 | EC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human HT-29 cells measured after 96 hrs by SRB assay | 31158743 |
| SW-1736 | EC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human SW1736 cells measured after 96 hrs by SRB assay | 31158743 |
| A2780 | EC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human A2780 cells measured after 96 hrs by SRB assay | 31158743 |
| FaDu | EC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human FADU cells measured after 96 hrs by SRB assay | 31158743 |
| NIH3T3 | EC50 | = | 17700.0 | nM | 4.75 | Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by SRB assay | 31158743 |
| Transthyretin | EC50 | = | 58000.0 | nM | 4.24 | Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli ass... | 25314129 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25314129 | 10.1021/jm500997m | Transthyretin | 2 |
| 7473544 | 10.1021/jm00021a006 | Human immunodeficiency virus type 1 integrase | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | Acetylcholinesterase | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | Cholinesterase | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | FaDu | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | A2780 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | HT-29 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | MCF7 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | SW-1736 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine