Compound Detail
CHEMBL316640
CRYPTOPHYCIN 52 Enter ChEMBL ID:
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL316640 |
| Name | CRYPTOPHYCIN 52 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSXOBYNBRKOTIQ-RQUBOUMQSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
669.2
MW (Da)
5.12
ALogP
8
HBA
2
HBD
132.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.81 | 10.2 | 0.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 10.7 | 10.6733 | 0.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.0155 | nM | 10.81 | Cytotoxicity against human KB-3-1 cells by resazurin reduction assay | 23387527 |
| CCRF-CEM | IC50 | = | 0.02 | nM | 10.7 | In vitro cytotoxicity against human leukemia CCRF-CEM cell line | 10091686 |
| CCRF-CEM | IC50 | = | 0.022 | nM | 10.66 | In vitro growth inhibitory activity in the human CCRF-CEM leukemia cell line. | 12825938 |
| CCRF-CEM | IC50 | = | 0.022 | nM | 10.66 | Cytotoxicity against human CCRF-CEM cells | 39068862 |
| Homo sapiens | IC50 | = | 0.2 | nM | 9.7 | Antiproliferative activity was evaluated by the 72 hr MTT cell viability assay u... | 9990459 |
| NON-PROTEIN TARGET | IC50 | = | 0.26 | nM | 9.59 | Cytotoxicity against human KBV1 cells by resazurin reduction assay | 23387527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825938 | 10.1021/jm0203884 | Mus musculus | 7 |
| 23387527 | 10.1021/jm301346z | NON-PROTEIN TARGET | 2 |
| 9990459 | 10.1016/s0960-894x(98)00682-9 | Homo sapiens | 1 |
| 9990459 | 10.1016/s0960-894x(98)00682-9 | Unchecked | 1 |
| 10091686 | 10.1016/s0960-894x(98)00748-3 | CCRF-CEM | 1 |
| 12825938 | 10.1021/jm0203884 | CCRF-CEM | 1 |
| 36469853 | 10.1021/acs.jnatprod.2c00624 | KB 3-1 | 1 |
| 39068862 | 10.1016/j.ejmech.2024.116709 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine