Compound Detail
CHEMBL2158590
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CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL2158590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUHZUPDFYIAIMU-OAQYLSRUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
764.2
MW (Da)
7.85
ALogP
7
HBA
6
HBD
176.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.52 | 9.53 | 0.0 | 2 |
| Ramos CHEMBL614629 | IC50 | 10.1 | 9.41 | 0.1 | 2 |
| HL-60 CHEMBL383 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ... | 22148292 |
| Ramos | IC50 | = | 0.08 | nM | 10.1 | Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs in... | 22148292 |
| HL-60 | IC50 | = | 1.8 | nM | 8.74 | Cytotoxicity against human HL60 cells assessed as cell survival after 72 hrs by ... | 22148292 |
| Ramos | IC50 | = | 1.9 | nM | 8.72 | Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs by... | 22148292 |
| NON-PROTEIN TARGET | IC50 | = | 2.9 | nM | 8.54 | Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ... | 22148292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148292 | 10.1021/jm201284m | No relevant target | 31 |
| 22148292 | 10.1021/jm201284m | ADMET | 14 |
| 22148292 | 10.1021/jm201284m | NON-PROTEIN TARGET | 2 |
| 22148292 | 10.1021/jm201284m | Ramos | 2 |
| 22148292 | 10.1021/jm201284m | COLO 205 | 1 |
| 22148292 | 10.1021/jm201284m | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine