Compound Detail
CHEMBL195642
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Basic Information
| ChEMBL ID | CHEMBL195642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEYGKNANLFXYLF-SOFGYWHQSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.54
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEp-2 CHEMBL614735 | IC50 | 5.16 | 5.16 | 6950.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.11 | 5.11 | 7750.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.08 | 5.08 | 8350.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.48 | 4.48 | 33040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEp-2 | IC50 | = | 6950.0 | nM | 5.16 | Antiproliferative activity against human cancer Hep-2 cell line | 15893928 |
| HCT-15 | IC50 | = | 7750.0 | nM | 5.11 | Antiproliferative activity against human colon cancer HCT-15 cell line | 15893928 |
| SK-OV-3 | IC50 | = | 8350.0 | nM | 5.08 | Antiproliferative activity against human cancer SKOV-3 cell line | 15893928 |
| HOP-62 | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human cancer HOP-62 cell line | 15893928 |
| HT-29 | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against Colon cancer HT-29 cell line | 15893928 |
| A549 | IC50 | = | 15600.0 | nM | 4.81 | Antiproliferative activity against human cancer A-549 cell line | 15893928 |
| SiHa | IC50 | = | 33040.0 | nM | 4.48 | Antiproliferative activity against human SIHA 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