Compound Detail
CHEMBL2158596
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CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL2158596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVEHPTDUSKNJAT-OAQYLSRUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
684.2
MW (Da)
8.08
ALogP
6
HBA
5
HBD
130.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 10.66 | 10.66 | 0.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 10.49 | 10.49 | 0.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.01 | nM | 11.0 | Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ... | 22148292 |
| Ramos | IC50 | = | 0.022 | nM | 10.66 | Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs by... | 22148292 |
| HL-60 | IC50 | = | 0.032 | nM | 10.49 | Cytotoxicity against human HL60 cells assessed as cell survival after 72 hrs by ... | 22148292 |
| COLO 205 | IC50 | = | 0.25 | nM | 9.6 | Cytotoxicity against human COLO205 cells assessed as cell survival after 72 hrs ... | 22148292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148292 | 10.1021/jm201284m | No relevant target | 18 |
| 22148292 | 10.1021/jm201284m | COLO 205 | 1 |
| 22148292 | 10.1021/jm201284m | HL-60 | 1 |
| 22148292 | 10.1021/jm201284m | Ramos | 1 |
| 22148292 | 10.1021/jm201284m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine