Compound Detail
CHEMBL3287610
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CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN(Cc3ccccn3)Cc3ccccn3)cccn12
Basic Information
| ChEMBL ID | CHEMBL3287610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAKIVHHZNLSCKE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.2
MW (Da)
6.28
ALogP
7
HBA
1
HBD
95.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Ki 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 6.62 | 6.62 | 239.0 | 1 |
| C6 CHEMBL614657 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.53 | 6.53 | 293.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.04 | 5.04 | 9020.0 | 1 |
| A2780cisR CHEMBL614023 | IC50 | 5.04 | 5.04 | 9210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 239.0 | nM | 6.62 | Displacement of [3H]PK11195 from TSPO in rat C6 cell membrane after 90 mins by r... | 24944744 |
| C6 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against rat C6 cells overexpressing TSPO assessed as inhibition of ... | 24944744 |
| Translocator protein | Ki | = | 293.0 | nM | 6.53 | Inhibition of TSPO (unknown origin) | 31404862 |
| A2780 | IC50 | = | 9020.0 | nM | 5.04 | Cytotoxicity against cisplatin-sensitive human A2780 cells assessed as inhibitio... | 24944744 |
| A2780cisR | IC50 | = | 9210.0 | nM | 5.04 | Cytotoxicity against human A2780cisR cells assessed as inhibition of cell viabil... | 24944744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944744 | 10.1021/ml5000788 | C6 | 8 |
| 24944744 | 10.1021/ml5000788 | Unchecked | 3 |
| 24944744 | 10.1021/ml5000788 | A2780cisR | 2 |
| 24944744 | 10.1021/ml5000788 | Translocator protein | 1 |
| 24944744 | 10.1021/ml5000788 | A2780 | 1 |
| 31404862 | 10.1016/j.ejmech.2019.111569 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine