Compound Detail
CHEMBL15907
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C[C@H](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 | CHEMBL15907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIHYKJIVPKDKGD-QLCYXVTJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.22
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| UCLA P-3 CHEMBL612797 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1600.0 | nM | 5.8 | Compound tested for cytotoxic Activity against HL-60 cell line from promyelocyti... | - |
| P388 | IC50 | = | 1600.0 | nM | 5.8 | Compound tested for cytotoxic Activity against P-388 cell line from mouse leukem... | - |
| CAPAN-1 | IC50 | = | 6300.0 | nM | 5.2 | Compound tested for cytotoxic Activity against Capan-l cell line from pancreatic... | - |
| MOLT-4 | IC50 | = | 10000.0 | nM | 5.0 | Compound tested for cytotoxic Activity against Molt-4 cell line from T cell leuk... | - |
| OVCAR-3 | IC50 | = | 13000.0 | nM | 4.89 | Compound tested for cytotoxic Activity against Ovcar-3 cell line from ovarian ca... | - |
| HT-29 | IC50 | = | 13000.0 | nM | 4.89 | Compound tested for cytotoxic Activity against HT-29 cell line from colon carcin... | - |
| UCLA P-3 | IC50 | = | 13000.0 | nM | 4.89 | Compound tested for cytotoxic Activity against UCLA-P3 cell line from lung carci... | - |
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