Compound Detail
CHEMBL2377273
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Basic Information
| ChEMBL ID | CHEMBL2377273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFKRZEFIMMNSGZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.28
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.55
IC50 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 9.55 | 9.55 | 0.3 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.15 | 7.15 | 70.1 | 1 |
| ADMET CHEMBL612558 | EC50 | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 0.28 | nM | 9.55 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as... | 23567959 |
| HT-29 | IC50 | = | 0.64 | nM | 9.19 | Antiproliferative activity against human HT-29 cells after 24 hrs by MTS assay | 23567959 |
| HepG2 | EC50 | = | 70.1 | nM | 7.15 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTS assay | 23567959 |
| ADMET | EC50 | = | 73.0 | nM | 7.14 | Antiproliferative activity against human LEP-3 cells after 24 hrs by MTS assay | 23567959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26344590 | 10.1016/j.bmc.2015.08.029 | No relevant target | 2 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HT-29 | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | ADMET | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HepG2 | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HeLa | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | MDA-MB-231 | 1 |
| 26344590 | 10.1016/j.bmc.2015.08.029 | Pseudomonas aeruginosa | 1 |
| 26344590 | 10.1016/j.bmc.2015.08.029 | Escherichia coli | 1 |
| 26344590 | 10.1016/j.bmc.2015.08.029 | Salmonella enterica subsp. enterica serovar Abony | 1 |
| 26344590 | 10.1016/j.bmc.2015.08.029 | Staphylococcus aureus | 1 |
| 26344590 | 10.1016/j.bmc.2015.08.029 | Bacillus spizizenii | 1 |
Data from ChEMBL 36 via Core Engine