Compound Detail
CHEMBL159887
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Basic Information
| ChEMBL ID | CHEMBL159887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOFBGRJDIVWGIW-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
282.8
MW (Da)
4.17
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 5000.0 | nM | 5.3 | Dose required to inhibit cell growth was determined against L1210 cell line of m... | 11262080 |
| LoVo | IC50 | = | 6100.0 | nM | 5.21 | Dose to inhibit cell growth determined against LoVo cell line of human adenocarc... | 11262080 |
| K562 | IC50 | = | 7100.0 | nM | 5.15 | Dose required to inhibit cell growth was determined against K562 cell line of ch... | 11262080 |
| P388 | IC50 | = | 8200.0 | nM | 5.09 | Dose required to inhibit cell growth was determined against P388D1 cell line of ... | 11262080 |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Dose required to inhibit cell growth was determined against HT-29 cell line of h... | 11262080 |
| MDA-MB-231 | IC50 | = | 15000.0 | nM | 4.82 | Dose required to inhibit cell growth was determined against MDA-MB-231 cell line... | 11262080 |
| CHO | IC50 | = | 15000.0 | nM | 4.82 | Dose required to inhibit cell growth was determined against CHO cell line | 11262080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18617414 | 10.1016/j.bmc.2008.06.028 | MCF7 | 4 |
| 11262080 | 10.1021/jm0010264 | MDA-MB-231 | 3 |
| 11262080 | 10.1021/jm0010264 | Unchecked | 2 |
| 18617414 | 10.1016/j.bmc.2008.06.028 | M21 | 2 |
| 18617414 | 10.1016/j.bmc.2008.06.028 | Unchecked | 2 |
| 11262080 | 10.1021/jm0010264 | LoVo | 1 |
| 11262080 | 10.1021/jm0010264 | P388 | 1 |
| 11262080 | 10.1021/jm0010264 | CHO | 1 |
| 11262080 | 10.1021/jm0010264 | K562 | 1 |
| 11262080 | 10.1021/jm0010264 | L1210 | 1 |
| 11262080 | 10.1021/jm0010264 | HT-29 | 1 |
| 11262080 | 10.1021/jm0010264 | Glutathione reductase, mitochondrial | 1 |
| 18023585 | 10.1016/j.bmc.2007.11.004 | HT-29 | 1 |
| 18617414 | 10.1016/j.bmc.2008.06.028 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine