Compound Detail
CHEMBL3945002
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CNC(=O)NCCNCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3945002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOCGVLCGNSFUNB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990185 |
| Active Moiety | CHEMBL3990185 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.86
ALogP
3
HBA
5
HBD
101.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.2 | 10'5/M | - |
| Ka | 1.66 | 10'5/M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... | 28063783 |
| NON-PROTEIN TARGET | IC50 | = | 78000.0 | nM | 4.11 | Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... | 28063783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28063783 | 10.1016/j.bmc.2016.12.031 | Unchecked | 3 |
| 28063783 | 10.1016/j.bmc.2016.12.031 | NON-PROTEIN TARGET | 2 |
| 28063783 | 10.1016/j.bmc.2016.12.031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine