Compound Detail
CHEMBL2377274
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N=c1n(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccc(C(=O)c3ccccc3)cc2n1CC(=O)N/N=C/c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL2377274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHIGLDJCMGHRNU-LPZYBTAISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
2.91
ALogP
12
HBA
3
HBD
170.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.68
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 9.68 | 9.68 | 0.2 | 1 |
| HeLa CHEMBL399 | EC50 | 9.6 | 9.6 | 0.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.99 | 7.99 | 10.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 0.21 | nM | 9.68 | Antiproliferative activity against human LEP-3 cells after 24 hrs by MTS assay | 23567959 |
| HeLa | EC50 | = | 0.25 | nM | 9.6 | Antiproliferative activity against human HeLa cells after 24 hrs by MTS assay | 23567959 |
| HT-29 | IC50 | = | 2.83 | nM | 8.55 | Antiproliferative activity against human HT-29 cells after 24 hrs by MTS assay | 23567959 |
| MDA-MB-231 | IC50 | = | 6.2 | nM | 8.21 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as... | 23567959 |
| HepG2 | EC50 | = | 10.2 | nM | 7.99 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTS assay | 23567959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HT-29 | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | MDA-MB-231 | 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 |
Data from ChEMBL 36 via Core Engine