Compound Detail
CHEMBL3401102
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COc1cc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3401102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVFWFDFQYTXGKW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
687.1
MW (Da)
5.07
ALogP
14
HBA
3
HBD
191.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.81 | 4.81 | 15360.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.62 | 4.62 | 23990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1420.0 | nM | 5.85 | Anticancer activity against mouse B16F10 cells assessed as inhibition of prolife... | 25655718 |
| MGC-803 | IC50 | = | 15360.0 | nM | 4.81 | Anticancer activity against human MGC803 cells assessed as inhibition of prolife... | 25655718 |
| MCF7 | IC50 | = | 23990.0 | nM | 4.62 | Anticancer activity against human MCF7 cells assessed as inhibition of prolifera... | 25655718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25655718 | 10.1016/j.bmcl.2014.12.087 | NON-PROTEIN TARGET | 2 |
| 25655718 | 10.1016/j.bmcl.2014.12.087 | MCF7 | 1 |
| 25655718 | 10.1016/j.bmcl.2014.12.087 | MGC-803 | 1 |
| 29975529 | 10.1021/acs.jmedchem.8b00335 | ATP-dependent translocase ABCB1 | 1 |
| 29975529 | 10.1021/acs.jmedchem.8b00335 | SW620/AD300 | 1 |
| 29975529 | 10.1021/acs.jmedchem.8b00335 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine