Compound Detail
CHEMBL4091439
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COc1cc(/C=C/C(=O)c2ccc(Nc3cc(C)nc4nc(SCc5nc6ccccc6[nH]5)nn34)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4091439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQZQDUUGELEPPT-NTEUORMPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
6.27
ALogP
11
HBA
2
HBD
128.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.61 | 5.61 | 2460.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 75.0 | nM | 7.12 | Reversal of resistance to paclitaxel-induced cytotoxicity in human SW-620/AD300 ... | 34723530 |
| PC-9 | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human PC9 cells assessed as growth inhibition by MTT assay | 27769034 |
| MGC-803 | IC50 | = | 2460.0 | nM | 5.61 | Cytotoxicity against human MGC803 cells assessed as growth inhibition by MTT ass... | 27769034 |
| ECa-109 cell line | IC50 | = | 3230.0 | nM | 5.49 | Cytotoxicity against human EC109 cells assessed as growth inhibition by MTT assa... | 27769034 |
| A549 | IC50 | = | 8790.0 | nM | 5.06 | Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay | 27769034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27769034 | 10.1016/j.ejmech.2016.10.021 | PC-9 | 3 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | MGC-803 | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | ECa-109 cell line | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | A549 | 2 |
| 34723530 | 10.1021/acs.jmedchem.1c01498 | SW-620 | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine