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SPERMINE

Compound

Name and Classification

ID: CHEMBL23194

Name: SPERMINE

Max Phase:

Early Phase 1 Learn more

Molecular Formula: C10H26N4

Molecular Weight: 202.35

Molecule Type: Small molecule

Synonyms and Trade Names:

4,9-DIAZADODECAMETHYLENEDIAMINE ACTILIP SP-91 GEROTINE MUSCULAMINE NEURIDINE

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature TP-search Transporter Database PubChem BioAssays SARS-CoV-2 Screening Data Clinical Candidate Compounds

Alternative Forms

Alternative forms of compound CHEMBL23194

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Parent:

CHEMBL23194

SPERMINE

Alternative Forms:

CHEMBL1256357

SPERMINE TETRAHYDROCHLORIDE

CHEMBL1556584

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1 - 2 out of 2

Similar Compounds

Compounds similar to CHEMBL23194

Compounds with at least 85% similarity.

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CHEMBL1556584

Similarity: 100.00

CHEMBL1256357

SPERMINE TETRAHYDROCHLORIDE
Similarity: 100.00

CHEMBL19612

SPERMIDINE
Similarity: 92.86

CHEMBL28489

Similarity: 92.86

1 - 4 out of 30

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL23194 (SPERMINE) and its 2 alternative forms.

Bioactivity Summary

Total

363

GI50

Activity

Level

IC50

Potency

Inhibition

Biodistribution

AC50

EC50

MIC

Ratio

MIC99

CC50

Equilibrium OD340

K obs

Rate

pK1

pK2

Other

Include data from Alt. Forms

Showing data from CHEMBL23194 (SPERMINE) and its 2 alternative forms.

Assay Summary

Total

349

F - Functional

B - Binding

A - ADME

P - Physicochemical

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL23194 (SPERMINE) and its 2 alternative forms.

Target Summary

Total

159

N/A

Enzyme

Unclassified protein

Ion channel

Membrane receptor

Epigenetic regulator

Transcription factor

Transporter

Other cytosolic protein

Secreted protein

Structural protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem Lett

Bioorg Med Chem

Eur J Med Chem

N/A

J Biol Chem

J Pharmacol Exp Ther

Antimicrob Agents Chemother

ACS Med Chem Lett

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with SPERMINE (CHEMBL23194). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not SPERMINE (CHEMBL23194) 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

Molecular Weight:

202.35

Molecular Weight (Monoisotopic):

202.2157

AlogP:

-0.36

#Rotatable Bonds:

Polar Surface Area:

76.10

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

10.80

CX LogP:

-1.45

CX LogD:

-8.77

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.35

Np Likeness Score:

0.09

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81107434 Alert Name: gte_4_basic_N 1 1 out of 1
Dundee	4	Alert ID: 79321845 Alert Name: Aliphatic long chain 1 1 out of 1
MLSMR	3	Alert ID: 82129938 Alert Name: Long aliphatic chain 1 Alert ID: 82573263 Alert Name: Unbranched chain 2 1 - 2 out of 2