Compound Detail
CHEMBL187461
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Basic Information
| ChEMBL ID | CHEMBL187461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCNKRCCSBKDQRI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.26
ALogP
6
HBA
2
HBD
72.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.24 | 5.24 | 5720.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.22 | 5.22 | 6010.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 5.18 | 5.18 | 6550.0 | 1 |
| OVCAR-5 CHEMBL614214 | IC50 | 5.15 | 5.15 | 7150.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.07 | 5.07 | 8450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5720.0 | nM | 5.24 | Antiproliferative activity against human cancer A-549 cell line | 15893928 |
| SW-620 | IC50 | = | 5850.0 | nM | 5.23 | Inhibitory concentration against human colon cancer SW-620 cell line | 15893928 |
| HT-29 | IC50 | = | 6010.0 | nM | 5.22 | Antiproliferative activity against Colon cancer HT-29 cell line | 15893928 |
| HOP-62 | IC50 | = | 6550.0 | nM | 5.18 | Antiproliferative activity against human cancer HOP-62 cell line | 15893928 |
| OVCAR-5 | IC50 | = | 7150.0 | nM | 5.15 | Antiproliferative activity against human cancer OVCAR-5 cell line | 15893928 |
| HCT-15 | IC50 | = | 8450.0 | nM | 5.07 | Antiproliferative activity against human colon cancer HCT-15 cell line | 15893928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HT-29 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SK-OV-3 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | OVCAR-5 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SNB-78 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HCT-15 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SW-620 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | A549 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HOP-62 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HEp-2 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SiHa | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | PC-3 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine