Compound Detail
CHEMBL3585506
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COc1ccc2c(c1)/C(=N\OCC1CO1)c1c-2c(N2CCN(CC3CO3)CC2)nc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3585506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNVKVBSOGCRCSI-PBBVDAKRSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
2.91
ALogP
8
HBA
0
HBD
75.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 5.53 | 990.0 | 2 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| SAS CHEMBL1075569 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.1 | 5.1 | 7950.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.06 | 5.06 | 8760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... | - |
| MDA-MB-231 | IC50 | = | 790.0 | nM | 6.1 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | - |
| NON-PROTEIN TARGET | IC50 | = | 990.0 | nM | 6.0 | Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT... | - |
| NCI-H1299 | IC50 | = | 1180.0 | nM | 5.93 | Antiproliferative activity against human H1299 cells incubated for 72 hrs by MTT... | - |
| SAS | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human SAS cells incubated for 72 hrs by MTT a... | - |
| Detroit 551 | IC50 | = | 7950.0 | nM | 5.1 | Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs ... | - |
| NON-PROTEIN TARGET | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human 786-O cells incubated for 72 hrs by MTT... | - |
| AGS | IC50 | = | 8760.0 | nM | 5.06 | Antiproliferative activity against human AGS cells incubated for 72 hrs by MTT a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00133H | NCI-H1299 | 13 |
| - | 10.1039/C4MD00133H | Molecular identity unknown | 5 |
| - | 10.1039/C4MD00133H | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C4MD00133H | Detroit 551 | 1 |
| - | 10.1039/C4MD00133H | MDA-MB-231 | 1 |
| - | 10.1039/C4MD00133H | AGS | 1 |
| - | 10.1039/C4MD00133H | SAS | 1 |
| - | 10.1039/C4MD00133H | Nucleic Acid | 1 |
| - | 10.1039/C4MD00133H | HeLa | 1 |
Data from ChEMBL 36 via Core Engine