Compound Detail
CHEMBL2011862
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N#Cc1ccc2[nH]cc(C3(c4c[nH]c5ccc(C#N)cc45)C(=O)Nc4ccccc43)c2c1
Basic Information
| ChEMBL ID | CHEMBL2011862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGBAPUDDQAPTAU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
4.68
ALogP
3
HBA
3
HBD
108.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-N-SH CHEMBL614924 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.0 | 4.0 | 99140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-SH | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 22386528 |
| A549 | IC50 | = | 970.0 | nM | 6.01 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 22386528 |
| MDA-MB-231 | IC50 | = | 99140.0 | nM | 4.0 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 22386528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MDA-MB-231 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | SK-N-SH | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | A549 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine