Compound Detail
CHEMBL335838
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CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
Basic Information
| ChEMBL ID | CHEMBL335838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXUYRNDRKDXIHC-YAQMNKPMSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.31
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| A498 CHEMBL614516 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| UACC-62 CHEMBL614610 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| RXF 393 CHEMBL614886 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 4.0 | nM | 8.4 | In vitro antitumor activity against breast MDA-MB-435 tumor cell lines | 13678412 |
| NCI-H226 | IC50 | = | 7.0 | nM | 8.15 | In vitro antitumor activity against NSCL NCI-H226 tumor cell lines | 13678412 |
| UACC-62 | IC50 | = | 9.0 | nM | 8.05 | In vitro antitumor activity against melanoma UACC-62 tumor cell lines | 13678412 |
| A498 | IC50 | = | 9.0 | nM | 8.05 | In vitro antitumor activity against renal A498 tumor cell lines | 13678412 |
| HL-60 | IC50 | = | 10.0 | nM | 8.0 | In vitro antitumor activity against leukemia HL-60(TB) tumor cell lines | 13678412 |
| RXF 393 | IC50 | = | 57.0 | nM | 7.24 | In vitro antitumor activity against renal RXF 393 tumor cell lines | 13678412 |
| 786-0 | IC50 | = | 59.0 | nM | 7.23 | In vitro antitumor activity against renal 786-0 tumor cell lines | 13678412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678412 | 10.1021/jm030090t | NON-PROTEIN TARGET | 2 |
| 13678412 | 10.1021/jm030090t | MC-38 | 2 |
| 13678412 | 10.1021/jm030090t | MDA-MB-435 | 1 |
| 13678412 | 10.1021/jm030090t | Unchecked | 1 |
| 13678412 | 10.1021/jm030090t | MCF7 | 1 |
| 13678412 | 10.1021/jm030090t | RXF 393 | 1 |
| 13678412 | 10.1021/jm030090t | A498 | 1 |
| 13678412 | 10.1021/jm030090t | 786-0 | 1 |
| 13678412 | 10.1021/jm030090t | UACC-62 | 1 |
| 13678412 | 10.1021/jm030090t | SK-MEL-2 | 1 |
| 13678412 | 10.1021/jm030090t | M14 | 1 |
| 13678412 | 10.1021/jm030090t | HCT-15 | 1 |
| 13678412 | 10.1021/jm030090t | HCT-116 | 1 |
| 13678412 | 10.1021/jm030090t | COLO 205 | 1 |
| 13678412 | 10.1021/jm030090t | NCI-H522 | 1 |
| 13678412 | 10.1021/jm030090t | NCI-H226 | 1 |
| 13678412 | 10.1021/jm030090t | MOLT-4 | 1 |
| 13678412 | 10.1021/jm030090t | HL-60 | 1 |
| 13678412 | 10.1021/jm030090t | CCRF-CEM | 1 |
| 13678412 | 10.1021/jm030090t | NCI-H125 | 1 |
Data from ChEMBL 36 via Core Engine