Compound Detail
CHEMBL571037
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COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL571037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMYUEELGWHCYLY-CYBMUJFWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.9
MW (Da)
4.43
ALogP
6
HBA
2
HBD
96.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
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 | 10.52 | 0.0 | 1 |
| A549 CHEMBL392 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| UV4 CHEMBL612800 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| CHO-AA8 CHEMBL614555 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 9.96 | 9.96 | 0.1 | 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 mouse EMT6V cells after 4 hrs under aerobic conditions | 19821576 |
| UV4 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against hamster UV4 cells after 4 hrs under aerobic conditions | 19821576 |
| A549 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against human A549 cells after 4 hrs under aerobic conditions | 19821576 |
| CHO-AA8 | IC50 | = | 0.07 | nM | 10.15 | Cytotoxicity against hamster AA8 cells after 4 hrs under aerobic conditions | 19821576 |
| SK-OV-3 | IC50 | = | 0.11 | nM | 9.96 | Cytotoxicity against human SKOV3 cells after 4 hrs under aerobic conditions | 19821576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821576 | 10.1021/jm9008746 | CHO-AA8 | 1 |
| 19821576 | 10.1021/jm9008746 | UV4 | 1 |
| 19821576 | 10.1021/jm9008746 | NON-PROTEIN TARGET | 1 |
| 19821576 | 10.1021/jm9008746 | SK-OV-3 | 1 |
| 19821576 | 10.1021/jm9008746 | A549 | 1 |
Data from ChEMBL 36 via Core Engine