Compound Detail
CHEMBL1651429
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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC(C)=O)[C@@]21O
Basic Information
| ChEMBL ID | CHEMBL1651429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADORYWVBMAFFJU-MPYVGDORSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.4
MW (Da)
4.63
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.19 | 6.6367 | 65.0 | 3 |
| HL-60 CHEMBL383 | IC50 | 6.57 | 6.57 | 268.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.42 | 6.42 | 382.0 | 1 |
| KB CHEMBL398 | IC50 | 6.36 | 6.36 | 434.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.28 | 6.28 | 525.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.26 | 6.26 | 543.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 65.0 | nM | 7.19 | Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay | 21142180 |
| HL-60 | IC50 | = | 268.0 | nM | 6.57 | Cytotoxicity against human HL60 cells after 72 hrs by MTS assay | 21142180 |
| NON-PROTEIN TARGET | IC50 | = | 361.0 | nM | 6.44 | Cytotoxicity against human HL60R cells after 72 hrs by MTS assay | 21142180 |
| PC-3 | IC50 | = | 382.0 | nM | 6.42 | Cytotoxicity against human PC3 cells after 72 hrs by MTS assay | 21142180 |
| KB | IC50 | = | 434.0 | nM | 6.36 | Cytotoxicity against human KB cells after 72 hrs by MTS assay | 21142180 |
| NON-PROTEIN TARGET | IC50 | = | 526.0 | nM | 6.28 | Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay | 21142180 |
| SK-OV-3 | IC50 | = | 525.0 | nM | 6.28 | Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay | 21142180 |
| HCT-116 | IC50 | = | 543.0 | nM | 6.26 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 21142180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21142180 | 10.1021/jm101318b | NON-PROTEIN TARGET | 3 |
| 21142180 | 10.1021/jm101318b | HL-60 | 1 |
| 21142180 | 10.1021/jm101318b | KB | 1 |
| 21142180 | 10.1021/jm101318b | HCT-116 | 1 |
| 21142180 | 10.1021/jm101318b | SK-OV-3 | 1 |
| 21142180 | 10.1021/jm101318b | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine