Compound Detail
CHEMBL2037386
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Clc1ccc2c(NCCCNCc3ccc(-c4ccc(-c5ccc(CNCCCNc6ccnc7cc(Cl)ccc67)cc5)s4)cc3)ccnc2c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2037386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTNUMKJEKPDPCH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2079361 |
| Active Moiety | CHEMBL2079361 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
731.8
MW (Da)
10.67
ALogP
7
HBA
4
HBD
73.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 6.52 | 6.52 | 302.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 302.0 | nM | 6.52 | Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A ligh... | 22516424 |
| Botulinum neurotoxin type A | Ki | = | 302.0 | nM | 6.52 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22516424 | 10.1016/j.ejmech.2012.03.043 | Botulinum neurotoxin type A | 2 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine