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Compound Detail

CHEMBL19612

SPERMIDINE
🧪 Phase III
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🧪 Phase III

Basic Information

ChEMBL ID CHEMBL19612
Name SPERMIDINE
Phase Phase III
Structure Type MOL
InChI Key ATHGHQPFGPMSJY-UHFFFAOYSA-N

Known Names

Spermidine
21
Targets
32
Activities
3
Assay Types
0
PK Parameters
20
Publications
1
Known Names
1
Indications

Molecular Properties

145.2
MW (Da)
-0.34
ALogP
3
HBA
3
HBD
64.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C7H19N3
MW 145.25
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.22

Indications

Hypertension

Activity Summary

Ki 18 meas. best 6.95
IC50 13 meas. best 5.85
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 Ki 6.95 6.95 113.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.95 6.95 112.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.0 6.0 1000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.96 5.96 1110.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.91 5.91 1220.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.91 5.91 1230.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.86 5.86 1370.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.85 5.85 1410.0 1
Pyruvate kinase PKM
CHEMBL1075189
 IC50 5.85 5.85 1410.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.85 5.85 1400.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.84 5.84 1440.0 1
Molecular identity unknown
CHEMBL612546
 Ki 5.66 5.66 2200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.48 5.28 3300.0 2
T47D
CHEMBL614361
 Ki 5.36 5.36 4400.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.0 5.0 10000.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.94 4.94 11500.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.94 4.94 11600.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.36 4.36 44100.0 1
Nucleic Acid
CHEMBL345
 IC50 4.01 4.01 98000.0 1
HeLa
CHEMBL399
 IC50 4.0 4.0 100000.0 1
Coagulation factor XIII A chain
CHEMBL4530
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 Ki = 113.0 nM 6.95 Inhibition of [3H]spermidine transport into MDA-MB-231 (human breast cancer) cel... 11606128
Carbonic anhydrase 4 Ki = 112.0 nM 6.95 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 14 Ki = 1000.0 nM 6.0 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 2 Ki = 1110.0 nM 5.96 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5A, mitochondrial Ki = 1220.0 nM 5.91 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 7 Ki = 1230.0 nM 5.91 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 9 Ki = 1370.0 nM 5.86 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method 20590092
Pyruvate kinase PKM IC50 = 1410.0 nM 5.85 Inhibition of PKM2 (unknown origin) 34726055
Carbonic anhydrase 6 Ki = 1410.0 nM 5.85 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 1 Ki = 1400.0 nM 5.85 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5B, mitochondrial Ki = 1440.0 nM 5.84 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method 20590092
Molecular identity unknown Ki = 2200.0 nM 5.66 Binding affinity values for polyamine transporter was determined 9154970
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Antitrypanosomal against bloostream forms of Trypanosoma brucei gambiense FeoITM... 27793448
T47D Ki = 4400.0 nM 5.36 Inhibition of [3H]spermidine transport by the compound was evaluated in T-47D hu... 10397506
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Antileishmanial against of Leishmania donovani LV9 axenic amastigotes after 72 h... 27793448
Carbonic anhydrase 15 Ki = 10000.0 nM 5.0 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 3 Ki = 11500.0 nM 4.94 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 13 Ki = 11600.0 nM 4.94 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 12 Ki = 44100.0 nM 4.36 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method 20590092
Nucleic Acid IC50 = 98000.0 nM 4.01 DNA binding affinity (conc to decrease the fluorescence of the ethidium bromide-... 11606130

Literature References

PubMed DOI Target Context # Activities
1542099 10.1021/jm00082a013 SV3T3 20
1542099 10.1021/jm00082a013 HT-29 16
9154970 10.1021/jm960849j L1210 8
1542099 10.1021/jm00082a013 L1210 8
8558521 10.1021/jm950488s No relevant target 6
21639123 10.1021/jm200293r DU-145 6
34077212 10.1021/acs.jmedchem.1c00445 Calf thymus DNA 4
10397506 10.1016/s0960-894x(99)00262-0 T47D 3
26515039 10.1016/j.bmc.2015.10.022 No relevant target 3
18281932 10.1021/jm070794t FL5.12 3
17438056 10.1128/aac.01472-06 Staphylococcus aureus 3
27793448 10.1016/j.bmc.2016.10.013 NON-PROTEIN TARGET 3
17438056 10.1128/aac.01472-06 Escherichia coli 3
1875339 10.1021/jm00112a016 HeLa 2
1875339 10.1021/jm00112a016 Nucleic Acid 2
619149 10.1021/jm00199a009 Ornithine decarboxylase 2
18558490 10.1016/j.bmc.2008.05.069 CHO 2
19821610 10.1021/jm901063e P19 2
21639123 10.1021/jm200293r Sulfate anion transporter 1 2
3543366 10.1021/jm00385a015 ADMET 2

Data from ChEMBL 36 via Core Engine