Compound Detail
CHEMBL3401110
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CC(C)c1ccc(Nc2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(-c3ccc(Br)cc3)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL3401110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DATWZCRPNPUFQC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
683.6
MW (Da)
6.27
ALogP
11
HBA
3
HBD
163.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 30580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 42.0 | nM | 7.38 | Anticancer activity against mouse B16F10 cells assessed as inhibition of prolife... | 25655718 |
| MGC-803 | IC50 | = | 15600.0 | nM | 4.81 | Anticancer activity against human MGC803 cells assessed as inhibition of prolife... | 25655718 |
| MCF7 | IC50 | = | 30580.0 | nM | 4.51 | 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 |
| 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