Compound Detail
CHEMBL3580944
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COC(=O)[C@@]12C[C@H]3C[C@H](C(C)=O)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3
Basic Information
| ChEMBL ID | CHEMBL3580944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLHKFNKQLUMXHS-BNZQBYKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
2.43
ALogP
4
HBA
1
HBD
62.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.31 | 4.31 | 48500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 27300.0 | nM | 4.56 | Cytotoxicity against human 786-O cells by MTT assay | 26024020 |
| HL-60 | IC50 | = | 48500.0 | nM | 4.31 | Cytotoxicity against human HL60 cells by MTT assay | 26024020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26024020 | 10.1021/acs.jnatprod.5b00051 | RAW264.7 | 1 |
| 26024020 | 10.1021/acs.jnatprod.5b00051 | NON-PROTEIN TARGET | 1 |
| 26024020 | 10.1021/acs.jnatprod.5b00051 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine