Compound Detail
CHEMBL4217960
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CC(=O)O[C@H]1/C2=C/[C@@H](C)C(=O)C[C@H]3[C@@H](/C=C(\C)C(=O)[C@H]2C[C@H]1C)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL4217960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZARYWNXYJJMANT-LXHCUGQGSA-N |
1
Targets
7
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
3.90
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-ALL CHEMBL4483287 | IC50 | 5.48 | 5.0686 | 3310.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5167 | hr | Homo sapiens |
| T1/2 | 19.5 | hr | Homo sapiens |
| T1/2 | 124.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-ALL | IC50 | = | 3310.0 | nM | 5.48 | Cytotoxicity against BCR-ABL p185-positive mouse B-ALL cells overexpressing huma... | 31084028 |
| B-ALL | IC50 | = | 4265.0 | nM | 5.37 | Cytotoxicity against BCR-ABL p185-positive mouse B-ALL cells overexpressing huma... | 31084028 |
| B-ALL | IC50 | = | 4567.0 | nM | 5.34 | Cytotoxicity against BCR-ABL p185-positive mouse B-ALL cells transfected with em... | 31084028 |
| B-ALL | IC50 | = | 7522.0 | nM | 5.12 | Cytotoxicity against BCR-ABL p185-positive mouse B-ALL cells overexpressing huma... | 31084028 |
| B-ALL | IC50 | = | 14435.0 | nM | 4.84 | Cytotoxicity against BCR-ABL positive p185-positive mouse B-ALL cells expressing... | 31084028 |
| B-ALL | IC50 | = | 19562.0 | nM | 4.71 | Cytotoxicity against BCR-ABL p185-positive human B-ALL cells harboring MCL-1 tri... | 31084028 |
| B-ALL | IC50 | = | 23776.0 | nM | 4.62 | Cytotoxicity against BCR-ABL p185- positive mouse B-ALL cells overexpressing hum... | 31084028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31084028 | 10.1021/acs.jnatprod.8b01087 | KOPN-8 | 21 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | MCF7 | 10 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | No relevant target | 9 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | B-ALL | 9 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | U2OS | 7 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | ADMET | 3 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | MDA-MB-231 | 3 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | HMEC | 2 |
| 30106289 | 10.1021/acs.jnatprod.7b01036 | RKO | 1 |
| 30106289 | 10.1021/acs.jnatprod.7b01036 | LoVo | 1 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | SEM | 1 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | UoC-B1 | 1 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | SUM149PT | 1 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | PBMC | 1 |
| 31084028 | 10.1021/acs.jnatprod.8b01087 | BJ | 1 |
Data from ChEMBL 36 via Core Engine