Compound Detail
CHEMBL4781900
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Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc(Br)cn3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
Basic Information
| ChEMBL ID | CHEMBL4781900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHNRAXAGTKTXGL-OUKQBFOZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
597.5
MW (Da)
6.40
ALogP
9
HBA
2
HBD
113.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 110.0 | nM | 6.96 | Reversal of resistance to paclitaxel-induced cytotoxicity in human SW-620/AD300 ... | 34723530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32683165 | 10.1016/j.ejmech.2020.112630 | MGC-803 | 2 |
| 34723530 | 10.1021/acs.jmedchem.1c01498 | SW-620 | 2 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | HGC-27 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | SGC-7901 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | BGC-823 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | MKN-45 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | GES1 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | A549 | 1 |
| 32683165 | 10.1016/j.ejmech.2020.112630 | EJ | 1 |
Data from ChEMBL 36 via Core Engine