Compound Detail
CHEMBL13529
CRYPTOPHYCIN 3 Enter ChEMBL ID:
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL13529 |
| Name | CRYPTOPHYCIN 3 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLGFKEFRTAOKJU-XVUNPSCXSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
639.2
MW (Da)
5.31
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DA-3 cell line | IC50 | = | 1.0 | nM | 9.0 | Cytotoxic activity against DA-3 mouse mammary adenocarcinoma cells | - |
| HT-29 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxic activity against HT-29 human colon adenocarcinoma cells | - |
| KB | IC50 | = | 1.9 | nM | 8.72 | Cytotoxicity against human KB cells | 9090872 |
| LoVo | IC50 | = | 1.9 | nM | 8.72 | Cytotoxicity against human LoVo cells | 9090872 |
| SK-OV-3 | IC50 | = | 1.9 | nM | 8.72 | Cytotoxicity against human SKOV3 cells | 9090872 |
| B16-F10 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxic activity against B16F10 mouse melanoma cells | - |
| KB | IC50 | = | 2.0 | nM | 8.7 | Cytotoxic activity against KB human nasopharyngeal carcinoma cells | - |
| KB | IC50 | = | 5.0 | nM | 8.3 | Cytotoxic activity against KBV vinblastine resistant KB cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00182-5 | KB | 3 |
| - | 10.1016/0960-894X(96)00182-5 | B16-F10 | 1 |
| - | 10.1016/0960-894X(96)00182-5 | DA-3 cell line | 1 |
| - | 10.1016/0960-894X(96)00182-5 | HT-29 | 1 |
| 9090872 | 10.1021/np960700a | KB | 1 |
| 9090872 | 10.1021/np960700a | LoVo | 1 |
| 9090872 | 10.1021/np960700a | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine