Compound Detail
CHEMBL4455304
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Basic Information
| ChEMBL ID | CHEMBL4455304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMXMCPNWQJKZCZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.12
ALogP
6
HBA
2
HBD
65.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-24 CHEMBL614774 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| KK-47 cell line CHEMBL614674 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 204.4 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 972.09 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-24 | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human T24 cells assessed as reduction in cell... | 31759851 |
| 786-0 | IC50 | = | 11400.0 | nM | 4.94 | Antiproliferative activity against human 786-O cells assessed as reduction in ce... | 31759851 |
| KK-47 cell line | IC50 | = | 11800.0 | nM | 4.93 | Antiproliferative activity against human KK47 cells assessed as reduction in cel... | 31759851 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Antiproliferative activity against mouse MB49 cells assessed as reduction in cel... | 31759851 |
| DU-145 | IC50 | = | 17200.0 | nM | 4.76 | Antiproliferative activity against human DU145 cells assessed as reduction in ce... | 31759851 |
| PC-3 | IC50 | = | 24400.0 | nM | 4.61 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31759851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31759851 | 10.1016/j.bmcl.2019.126744 | ADMET | 3 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | Unchecked | 2 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | HEK293 | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | PNT1A | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | PC-3 | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | DU-145 | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | KK-47 cell line | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | T-24 | 1 |
| 31759851 | 10.1016/j.bmcl.2019.126744 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine