Compound Detail
CHEMBL2180563
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C[C@H](NC(=O)c1nc(Br)c2cccnc2c1N[C@H]1CC[C@H](N)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL2180563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPQQBIHXKPBQKS-JQFCIGGWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
4.70
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human SKBR3 cells incubated for 72 hrs by MTT assay | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | HEY | 1 |
| 23098137 | 10.1021/jm300667v | SK-BR-3 | 1 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
| 23098137 | 10.1021/jm300667v | HCT-116 | 1 |
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine