Compound Detail
CHEMBL187681
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Basic Information
| ChEMBL ID | CHEMBL187681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUCYBDUIDABDTB-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.56
ALogP
10
HBA
0
HBD
107.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.81 | 4.81 | 15640.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.74 | 4.74 | 18050.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 4.73 | 4.73 | 18450.0 | 1 |
| SNB-78 CHEMBL612543 | IC50 | 4.48 | 4.48 | 32970.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.41 | 4.41 | 39060.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.32 | 4.32 | 48030.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.24 | 4.24 | 58100.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 4.21 | 4.21 | 61600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 8900.0 | nM | 5.05 | Antiproliferative activity against human colon cancer HCT-15 cell line | 15893928 |
| HT-29 | IC50 | = | 15640.0 | nM | 4.81 | Antiproliferative activity against Colon cancer HT-29 cell line | 15893928 |
| PC-3 | IC50 | = | 18050.0 | nM | 4.74 | Antiproliferative activity against prostate cancer PC-3 cell line | 15893928 |
| HOP-62 | IC50 | = | 18450.0 | nM | 4.73 | Antiproliferative activity against human cancer HOP-62 cell line | 15893928 |
| SNB-78 | IC50 | = | 32970.0 | nM | 4.48 | Antiproliferative activity against human cancer SNB-78 cell line | 15893928 |
| SK-OV-3 | IC50 | = | 39060.0 | nM | 4.41 | Antiproliferative activity against human cancer SKOV-3 cell line | 15893928 |
| DU-145 | IC50 | = | 48030.0 | nM | 4.32 | Antiproliferative activity against human cancer DU-145 cell line | 15893928 |
| SiHa | IC50 | = | 58100.0 | nM | 4.24 | Antiproliferative activity against human SIHA cell line | 15893928 |
| HEp-2 | IC50 | = | 61600.0 | nM | 4.21 | Antiproliferative activity against human cancer Hep-2 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