Compound Detail
CHEMBL3401103
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COc1ccc(Nc2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(-c3ccc(C)cc3)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL3401103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLKVUFULCMNEGW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
4.70
ALogP
12
HBA
3
HBD
172.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.23 | 5.145 | 5870.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23370.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.45 | 4.45 | 35690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 1700.0 | nM | 5.77 | Anticancer activity against human MGC803 cells assessed as inhibition of prolife... | 25655718 |
| NON-PROTEIN TARGET | IC50 | = | 5870.0 | nM | 5.23 | Anticancer activity against human EC109 cells assessed as inhibition of prolifer... | 25655718 |
| NON-PROTEIN TARGET | IC50 | = | 8750.0 | nM | 5.06 | Anticancer activity against mouse B16F10 cells assessed as inhibition of prolife... | 25655718 |
| MCF7 | IC50 | = | 23370.0 | nM | 4.63 | Anticancer activity against human MCF7 cells assessed as inhibition of prolifera... | 25655718 |
| ADMET | IC50 | = | 35690.0 | nM | 4.45 | Cytotoxicity against human GES-1 cells assessed as inhibition of proliferation a... | 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 |
| 25655718 | 10.1016/j.bmcl.2014.12.087 | ADMET | 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