Compound Detail
CHEMBL4215075
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C/C=C1/CN2CC[C@@H]1[C@@]1(C[C@H]3C[C@@H]4/C(=C\Cc5c3n1c1ccccc51)C(=O)N(C)C[C@@H]4CC)c1[nH]c3ccccc3c1C2
Basic Information
| ChEMBL ID | CHEMBL4215075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYXSRSPPPUNTJG-IFYVNETLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
7.12
ALogP
3
HBA
1
HBD
44.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 30169038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30169038 | 10.1021/acs.jnatprod.8b00191 | A549 | 1 |
| 30169038 | 10.1021/acs.jnatprod.8b00191 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine