Compound Detail
CHEMBL197892
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Basic Information
| ChEMBL ID | CHEMBL197892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKQUMNKKOYTAST-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
3.62
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.9 | 4.9 | 12700.0 | 2 |
| Aorta CHEMBL613606 | IC50 | 4.89 | 4.89 | 12882.5 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 4.78 | 4.78 | 16520.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 12700.0 | nM | 4.9 | Inhibitory concentration required for antiproliferative activity against human M... | 16250636 |
| MDA-MB-231 | IC50 | = | 12700.0 | nM | 4.9 | Antitumor activity against human MDA-MB-231 cells after 6 days by SRB assay | 20728369 |
| Aorta | IC50 | = | 12882.5 | nM | 4.89 | Vasorelaxant activity in Wistar rat aortic rings assessed as reduction in KCL-in... | 20728369 |
| Tyrosinase | IC50 | = | 16520.0 | nM | 4.78 | Inhibition of mushroom tyrosinase | 17064896 |
| Bcr/Abl fusion protein | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human K562 cell line expressing Bcr-Abl | 16686543 |
| HL-60 | IC50 | = | 28000.0 | nM | 4.55 | Antiproliferative activity against human HL60 cell line | 16686543 |
| ATP-dependent translocase ABCB1 | IC50 | = | 53000.0 | nM | 4.28 | Antiproliferative activity against MDR human HL60R cell line | 16686543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20728369 | 10.1016/j.bmc.2010.07.059 | Aorta | 3 |
| 16686543 | 10.1021/jm060253o | HL-60 | 2 |
| 16686543 | 10.1021/jm060253o | ATP-dependent translocase ABCB1 | 2 |
| 16686543 | 10.1021/jm060253o | Bcr/Abl fusion protein | 2 |
| 16250636 | 10.1021/jm050528k | MDA-MB-231 | 1 |
| 17064896 | 10.1016/j.bmcl.2006.10.025 | Tyrosinase | 1 |
| 20728369 | 10.1016/j.bmc.2010.07.059 | MDA-MB-231 | 1 |
| 23010273 | 10.1016/j.bmcl.2012.08.108 | Unchecked | 1 |
| 23010273 | 10.1016/j.bmcl.2012.08.108 | ADMET | 1 |
| 23010273 | 10.1016/j.bmcl.2012.08.108 | Human immunodeficiency virus 1 | 1 |
| 32652408 | 10.1016/j.ejmech.2020.112541 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine