SPERMINE TETRAHYDROCHLORIDE
ID: CHEMBL1256357
Name: SPERMINE TETRAHYDROCHLORIDE
Max Phase:
Preclinical
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Molecular Formula: C10H27ClN4
Molecular Weight: 238.81
Molecule Type: Small molecule
Synonyms and Trade Names:
4,9-DIAZADODECAMETHYLENEDIAMINE
ACTILIP SP-91
GEROTINE
MUSCULAMINE
NEURIDINE
|
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL1256357
Compounds similar to CHEMBL1256357
Compounds with at least 85% similarity.
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4
1 - 4 out of 13
Showing data from CHEMBL1256357 (SPERMINE TETRAHYDROCHLORIDE) and its parent (CHEMBL23194).
Bioactivity Summary
Total
348
GI50
Activity
Level
IC50
Ki
Potency
Inhibition
Biodistribution
AC50
EC50
MIC
FC
Ratio
MIC99
CC50
Equilibrium OD340
K obs
Rate
pK1
pK2
Other
Showing data from CHEMBL1256357 (SPERMINE TETRAHYDROCHLORIDE) and its parent (CHEMBL23194).
Assay Summary
Total
337
F - Functional
B - Binding
A - ADME
P - Physicochemical
T - Toxicity
Showing data from CHEMBL1256357 (SPERMINE TETRAHYDROCHLORIDE) and its parent (CHEMBL23194).
Target Summary
Total
155
N/A
Enzyme
Unclassified protein
Ion channel
Membrane receptor
Epigenetic regulator
Transcription factor
Transporter
Secreted protein
Structural protein
Total
1
Journal:
Nat Chem Biol
The table below displays ChEMBL targets which are predicted to interact with SPERMINE TETRAHYDROCHLORIDE (CHEMBL1256357). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not SPERMINE TETRAHYDROCHLORIDE (CHEMBL1256357) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Calculated properties from parent
:
Molecular Weight:
202.35
Molecular Weight (Monoisotopic):
202.2157
AlogP:
-0.36
#Rotatable Bonds:
11
Polar Surface Area:
76.10
Molecular Species:
BASE
HBA:
4
HBD:
4
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
6
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
--
CX Basic pKa:
10.80
CX LogP:
-1.45
CX LogD:
-8.77
Aromatic Rings:
0
Heavy Atoms:
14
QED Weighted:
0.35
Np Likeness Score:
0.09
UniChem Connectivity Layer Cross References for
CHEMBL1256357
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1256357 | ||||
| SCHEMBL1167355 | ||||
| 34644 | ||||
| 5351186 | ||||
| 53313505 |
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