Compound Detail
CHEMBL277573
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CC(C)(COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL277573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWNJYFSBKWWQGV-DTQKIXHVSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.61
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| UCLA P-3 CHEMBL612797 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| H322 CHEMBL614573 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 13000.0 | nM | 4.89 | Compound tested for cytotoxic Activity against P-388 cell line from mouse leukem... | - |
| HL-60 | IC50 | = | 25000.0 | nM | 4.6 | Compound tested for cytotoxic Activity against HL-60 cell line from promyelocyti... | - |
| HT-29 | IC50 | = | 25000.0 | nM | 4.6 | Compound tested for cytotoxic Activity against HT-29 cell line from colon carcin... | - |
| MCF7 | IC50 | = | 25000.0 | nM | 4.6 | Compound tested for cytotoxic Activity against MCF-7 cell line from breast carci... | - |
| CAPAN-1 | IC50 | = | 50000.0 | nM | 4.3 | Compound tested for cytotoxic Activity against Capan-l cell line from pancreatic... | - |
| OVCAR-3 | IC50 | = | 50000.0 | nM | 4.3 | Compound tested for cytotoxic Activity against Ovcar-3 cell line from ovarian ca... | - |
| UCLA P-3 | IC50 | = | 50000.0 | nM | 4.3 | Compound tested for cytotoxic Activity against UCLA-P3 cell line from lung carci... | - |
| H322 | IC50 | = | 50000.0 | nM | 4.3 | Compound tested for cytotoxic Activity against H-322 cell line from lung carcino... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80638-1 | NHDF | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | CHO | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | MOLT-4 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | HL-60 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | CAPAN-1 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | P388 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | OVCAR-3 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | HT-29 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | UCLA P-3 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | MCF7 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | H322 | 1 |
| - | 10.1016/S0960-894X(00)80638-1 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine