Compound Detail
CHEMBL4292087
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CC[N+](C)(CCCNP(=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4292087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBYZBTQVLAYNNF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4302388 |
| Active Moiety | CHEMBL4302388 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
4.38
ALogP
6
HBA
1
HBD
102.5
PSA (Ų)
0.08
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H-EMC-SS CHEMBL1075451 | IC50 | 5.68 | 5.18 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H-EMC-SS | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human HEMC-SS cells treated for 24 hrs under ... | 30199705 |
| H-EMC-SS | IC50 | = | 20800.0 | nM | 4.68 | Antiproliferative activity against human HEMC-SS cells treated for 24 hrs under ... | 30199705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199705 | 10.1016/j.ejmech.2018.08.060 | H-EMC-SS | 3 |
| 30199705 | 10.1016/j.ejmech.2018.08.060 | Aggrecan core protein | 1 |
Data from ChEMBL 36 via Core Engine