Compound Detail
CHEMBL5086831
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
COc1cccc(NC(=O)NCCNS(=O)(=O)c2ccc(-c3ccccc3Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5086831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGMLYTDIBUCERS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
5.13
ALogP
10
HBA
3
HBD
192.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RS4-11 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... | 34228434 |
| HL-60 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... | 34228434 |
| HEK-293T | IC50 | = | 17800.0 | nM | 4.75 | Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub... | 34228434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HeLa | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HL-60 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | RS4-11 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HEK-293T | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Bcl-2-like protein 1 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Apoptosis regulator Bcl-2 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine