Compound Detail
CHEMBL2180583
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CC(C)(C)OC(=O)N1CCN(c2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
Basic Information
| ChEMBL ID | CHEMBL2180583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMYFCDMPTFQFNR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.4
MW (Da)
4.52
ALogP
6
HBA
1
HBD
87.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human SKBR3 cells incubated for 72 hrs by MTT assay | 23098137 |
| MDA-MB-435 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-435 cells incubated for 72 hrs by MTT assay | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | HCT-116 | 2 |
| 23098137 | 10.1021/jm300667v | HT-29 | 1 |
| 23098137 | 10.1021/jm300667v | LNCaP | 1 |
| 23098137 | 10.1021/jm300667v | SK-BR-3 | 1 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine