Compound Detail
CHEMBL3585501
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COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCNCC3)CC2)nc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3585501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGSSNDFXZGUWAK-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.40
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.82 | 5.565 | 1500.0 | 2 |
| Detroit 551 CHEMBL614284 | IC50 | 5.47 | 5.47 | 3350.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.33 | 5.33 | 4710.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.26 | 5.26 | 5460.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.23 | 5.23 | 5870.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.2 | 5.2 | 6260.0 | 1 |
| SAS CHEMBL1075569 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human 786-O cells incubated for 72 hrs by MTT... | - |
| Detroit 551 | IC50 | = | 3350.0 | nM | 5.47 | Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs ... | - |
| HeLa | IC50 | = | 4710.0 | nM | 5.33 | Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... | - |
| NON-PROTEIN TARGET | IC50 | = | 4930.0 | nM | 5.31 | Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT... | - |
| AGS | IC50 | = | 5460.0 | nM | 5.26 | Antiproliferative activity against human AGS cells incubated for 72 hrs by MTT a... | - |
| NCI-H1299 | IC50 | = | 5870.0 | nM | 5.23 | Antiproliferative activity against human H1299 cells incubated for 72 hrs by MTT... | - |
| MDA-MB-231 | IC50 | = | 6260.0 | nM | 5.2 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | - |
| SAS | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human SAS cells incubated for 72 hrs by MTT a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00133H | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C4MD00133H | Detroit 551 | 1 |
| - | 10.1039/C4MD00133H | NCI-H1299 | 1 |
| - | 10.1039/C4MD00133H | MDA-MB-231 | 1 |
| - | 10.1039/C4MD00133H | AGS | 1 |
| - | 10.1039/C4MD00133H | SAS | 1 |
| - | 10.1039/C4MD00133H | HeLa | 1 |
Data from ChEMBL 36 via Core Engine