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SPERMIDINE

Compound

Name and Classification

ID: CHEMBL19612

Name: SPERMIDINE

Max Phase:

Phase 3 Learn more

Molecular Formula: C7H19N3

Molecular Weight: 145.25

Molecule Type: Small molecule

Synonyms and Trade Names:

SPERMIDINE

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 CHEMBL19612

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Parent:

CHEMBL19612

SPERMIDINE

Alternative Forms:

CHEMBL1256356

SPERMIDINE TRIHYDROCHLORIDE

CHEMBL1473196

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1 - 2 out of 2

Similar Compounds

Compounds similar to CHEMBL19612

Compounds with at least 85% similarity.

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CHEMBL1473196

Similarity: 100.00

CHEMBL1256356

SPERMIDINE TRIHYDROCHLORIDE
Similarity: 100.00

CHEMBL1275936

Similarity: 93.33

CHEMBL1202497

Similarity: 93.33

1 - 4 out of 30

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL19612 (SPERMIDINE) and its 2 alternative forms.

Bioactivity Summary

Total

270

GI50

Level

Potency

IC50

Activity

AC50

Inhibition

MIC

Polyamine

Stability

MIC99

CC50

Delta Tm

Ratio CC50/IC50

pK1

pK2

pK3

Other

Include data from Alt. Forms

Showing data from CHEMBL19612 (SPERMIDINE) and its 2 alternative forms.

Assay Summary

Total

258

F - Functional

B - Binding

A - ADME

P - Physicochemical

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL19612 (SPERMIDINE) and its 2 alternative forms.

Target Summary

Total

133

N/A

Enzyme

Epigenetic regulator

Transporter

Membrane receptor

Other nuclear protein

Secreted protein

Structural protein

Unclassified protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem Lett

Bioorg Med Chem

Eur J Med Chem

Medchemcomm

N/A

J Biol Chem

J Pharmacol Exp Ther

Antimicrob Agents Chemother

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with SPERMIDINE (CHEMBL19612). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not SPERMIDINE (CHEMBL19612) 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:

145.25

Molecular Weight (Monoisotopic):

145.1579

AlogP:

-0.34

#Rotatable Bonds:

Polar Surface Area:

64.07

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

10.68

CX LogP:

-1.15

CX LogD:

-7.40

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.43

Np Likeness Score:

0.22

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79321014 Alert Name: Aliphatic long chain 1 1 out of 1
MLSMR	3	Alert ID: 82128339 Alert Name: Long aliphatic chain 1 Alert ID: 82572855 Alert Name: Unbranched chain 2 1 - 2 out of 2