Compound Detail
CHEMBL2323213
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COC1=C(OC)C(=O)C(CCCCCCCCCC[N+]2(C)CCOCC2)=C(C)C1=O.CS(=O)(=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL2323213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQVPRDPPHXSSNX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2365871 |
| Active Moiety | CHEMBL2365871 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
3.95
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 23432053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432053 | 10.1021/jm301585z | HL-60 | 2 |
| 23432053 | 10.1021/jm301585z | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine