Compound Detail
CHEMBL3597747
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Basic Information
| ChEMBL ID | CHEMBL3597747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUXBKFBSLWHZGW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL305942 |
| Active Moiety | CHEMBL305942 |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.41
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.88 | 5.645 | 1310.0 | 2 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 790.0 | nM | 6.1 | Antiproliferative activity against human HL60 cells assessed as inhibition of ce... | 26026362 |
| A2780 | IC50 | = | 900.0 | nM | 6.05 | Growth inhibition of human A2780 cells after 96 hrs by MTT assay | 28737396 |
| HepG2 | IC50 | = | 1190.0 | nM | 5.92 | Growth inhibition of human HepG2 cells after 96 hrs by MTT assay | 28737396 |
| HCT-116 | IC50 | = | 1310.0 | nM | 5.88 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 26026362 |
| NCI-H1650 | IC50 | = | 1750.0 | nM | 5.76 | Growth inhibition of human NCI-H1650 cells after 96 hrs by MTT assay | 28737396 |
| BGC-823 | IC50 | = | 1840.0 | nM | 5.74 | Growth inhibition of human BGC823 cells after 96 hrs by MTT assay | 28737396 |
| HCT-116 | IC50 | = | 3940.0 | nM | 5.41 | Growth inhibition of human HCT116 cells after 96 hrs by MTT assay | 28737396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26026362 | 10.1016/j.bmcl.2015.05.031 | HL-60 | 1 |
| 26026362 | 10.1016/j.bmcl.2015.05.031 | HCT-116 | 1 |
| 28737396 | 10.1021/acs.jnatprod.6b00887 | HCT-116 | 1 |
| 28737396 | 10.1021/acs.jnatprod.6b00887 | HepG2 | 1 |
| 28737396 | 10.1021/acs.jnatprod.6b00887 | BGC-823 | 1 |
| 28737396 | 10.1021/acs.jnatprod.6b00887 | NCI-H1650 | 1 |
| 28737396 | 10.1021/acs.jnatprod.6b00887 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine